data_global _journal_coden_Cambridge 1145 loop_ _publ_author_name 'Laurent Cario' 'Florent Boucher' 'Houria Kabbour' _publ_contact_author_name 'Dr Laurent Cario' _publ_contact_author_address ; Institut des Materiaux Jean Rouxel CNRS 2 rue de la houssiniere Nantes 44322 FRANCE ; _publ_contact_author_email LAURENT.CARIO@CNRS-IMN.FR _publ_requested_journal 'Journal of Materials Chemistry' _publ_section_title ; Rational Design of new inorganic compounds with the ZrSiCuAs structure type using 2D Building Blocks ; data_phase1 _database_code_depnum_ccdc_archive 'CCDC 270761' #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum SrFZnP _chemical_formula_weight 202.962 _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source sr 17.56630 1.55640 9.81840 14.09880 5.42200 0.16640 2.66940 132.37601 2.50640 -0.46500 1.82000 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 f 3.53920 10.28250 2.64120 4.29440 1.51700 0.26150 1.02430 26.14760 0.27760 0.06900 0.05300 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 zn 14.07430 3.26550 7.03180 0.23330 5.16250 10.31630 2.41000 58.70970 1.30410 -1.61200 0.67800 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 p 6.43450 1.90670 4.17910 27.15700 1.78000 0.52600 1.49080 68.16450 1.11490 0.28300 0.43400 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M 'P 4/N M M' _symmetry_space_group_name_Hall '-P 4a 2a' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' x,y,z -y+1/2,x,z -x+1/2,-y+1/2,z y,-x+1/2,z -x+1/2,y,z y,x,z x,-y+1/2,z -y+1/2,-x+1/2,z -x,-y,-z y+1/2,-x,-z x+1/2,y+1/2,-z -y,x+1/2,-z x+1/2,-y,-z -y,-x,-z -x,y+1/2,-z y+1/2,x+1/2,-z _cell_length_a 4.03153(4) _cell_length_b 4.03153(4) _cell_length_c 9.01136(13) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 146.464(3) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 4.602 _cell_measurement_temperature ? _cell_special_details ; ? ; # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection # The next five fields are character fields that describe the specimen. _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' _pd_char_particle_morphology ? _pd_char_colour ? # use ICDD colour descriptions # The following three fields describe the preparation of the specimen. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature ? _diffrn_source ? # Put here: 'rotating-anode X-ray tube' or similar _diffrn_radiation_type X-ray _diffrn_source_target ? # Put here the chemical symbol of the anode _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 4001 _pd_meas_2theta_range_min 0.00000 _pd_meas_2theta_range_max 120.00000 _pd_meas_2theta_range_inc 0.030000 #============================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; # Use the next field to give any special details about the fitting of the # powder pattern. _pd_proc_ls_special_details ; ? ; # The next three items are given as text. _pd_proc_ls_profile_function ? _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr ; ? ; # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 5.1907 _pd_proc_ls_prof_wR_factor 6.9783 _pd_proc_ls_prof_wR_expected 4.1966 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 14.6317 _pd_proc_ls_prof_cwR_factor 13.6506 _pd_proc_ls_prof_cwR_expected 8.2093 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 2.7650 _pd_proc_ls_prof_echi2 2.8617 # Items related to LS refinement _refine_ls_R_I_factor 2.6334 _refine_ls_number_reflns 93 _refine_ls_number_parameters 19 _refine_ls_number_restraints 0 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 0.0003 _pd_proc_2theta_range_max 120.0003 _pd_proc_2theta_range_inc 0.030000 _pd_proc_wavelength 1.540560 _pd_block_diffractogram_id ? # The id used for the block containing # the powder pattern profile (section 11) # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol Sr 0.25000 0.25000 0.34240(19) 0.0113(10) 1.00000 Uani Sr F 0.25000 0.75000 0.50000 0.011(2) 1.00000 Uiso F Zn 0.25000 0.75000 0.00000 0.0137(13) 1.00000 Uani Zn P 0.75000 0.75000 0.1642(5) 0.0041(13) 1.00000 Uiso P loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Sr 0.0114(8) 0.0114(8) 0.0111(14) 0.00000 0.00000 0.00000 Sr Zn 0.0141(11) 0.0141(11) 0.0130(17) 0.00000 0.00000 0.00000 Zn # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY _geom_special_details ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? #============================================================================= #============================================================================= # Additional structures (last six sections and associated data_? identifiers) # may be added at this point. #============================================================================= data_SrF2 _database_code_depnum_ccdc_archive 'CCDC 270762' #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum ? _chemical_formula_weight ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting Cubic _symmetry_space_group_name_H-M 'F M -3 M' _symmetry_space_group_name_Hall '-F 4 2 3' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' x,y,z x,-y,-z -x,y,-z -x,-y,z y,z,x -y,-z,x y,-z,-x -y,z,-x z,x,y -z,x,-y -z,-x,y z,-x,-y y,x,z -y,x,-z y,-x,-z -y,-x,z z,y,x -z,-y,x -z,y,-x z,-y,-x x,z,y x,-z,-y -x,-z,y -x,z,-y -x,-y,-z -x,y,z x,-y,z x,y,-z -y,-z,-x y,z,-x -y,z,x y,-z,x -z,-x,-y z,-x,y z,x,-y -z,x,y -y,-x,-z y,-x,z -y,x,z y,x,-z -z,-y,-x z,y,-x z,-y,x -z,y,x -x,-z,-y -x,z,y x,z,-y x,-z,y x+1/2,y+1/2,z x+1/2,-y+1/2,-z -x+1/2,y+1/2,-z -x+1/2,-y+1/2,z y+1/2,z+1/2,x -y+1/2,-z+1/2,x y+1/2,-z+1/2,-x -y+1/2,z+1/2,-x z+1/2,x+1/2,y -z+1/2,x+1/2,-y -z+1/2,-x+1/2,y z+1/2,-x+1/2,-y y+1/2,x+1/2,z -y+1/2,x+1/2,-z y+1/2,-x+1/2,-z -y+1/2,-x+1/2,z z+1/2,y+1/2,x -z+1/2,-y+1/2,x -z+1/2,y+1/2,-x z+1/2,-y+1/2,-x x+1/2,z+1/2,y x+1/2,-z+1/2,-y -x+1/2,-z+1/2,y -x+1/2,z+1/2,-y -x+1/2,-y+1/2,-z -x+1/2,y+1/2,z x+1/2,-y+1/2,z x+1/2,y+1/2,-z -y+1/2,-z+1/2,-x y+1/2,z+1/2,-x -y+1/2,z+1/2,x y+1/2,-z+1/2,x -z+1/2,-x+1/2,-y z+1/2,-x+1/2,y z+1/2,x+1/2,-y -z+1/2,x+1/2,y -y+1/2,-x+1/2,-z y+1/2,-x+1/2,z -y+1/2,x+1/2,z y+1/2,x+1/2,-z -z+1/2,-y+1/2,-x z+1/2,y+1/2,-x z+1/2,-y+1/2,x -z+1/2,y+1/2,x -x+1/2,-z+1/2,-y -x+1/2,z+1/2,y x+1/2,z+1/2,-y x+1/2,-z+1/2,y x+1/2,y,z+1/2 x+1/2,-y,-z+1/2 -x+1/2,y,-z+1/2 -x+1/2,-y,z+1/2 y+1/2,z,x+1/2 -y+1/2,-z,x+1/2 y+1/2,-z,-x+1/2 -y+1/2,z,-x+1/2 z+1/2,x,y+1/2 -z+1/2,x,-y+1/2 -z+1/2,-x,y+1/2 z+1/2,-x,-y+1/2 y+1/2,x,z+1/2 -y+1/2,x,-z+1/2 y+1/2,-x,-z+1/2 -y+1/2,-x,z+1/2 z+1/2,y,x+1/2 -z+1/2,-y,x+1/2 -z+1/2,y,-x+1/2 z+1/2,-y,-x+1/2 x+1/2,z,y+1/2 x+1/2,-z,-y+1/2 -x+1/2,-z,y+1/2 -x+1/2,z,-y+1/2 -x+1/2,-y,-z+1/2 -x+1/2,y,z+1/2 x+1/2,-y,z+1/2 x+1/2,y,-z+1/2 -y+1/2,-z,-x+1/2 y+1/2,z,-x+1/2 -y+1/2,z,x+1/2 y+1/2,-z,x+1/2 -z+1/2,-x,-y+1/2 z+1/2,-x,y+1/2 z+1/2,x,-y+1/2 -z+1/2,x,y+1/2 -y+1/2,-x,-z+1/2 y+1/2,-x,z+1/2 -y+1/2,x,z+1/2 y+1/2,x,-z+1/2 -z+1/2,-y,-x+1/2 z+1/2,y,-x+1/2 z+1/2,-y,x+1/2 -z+1/2,y,x+1/2 -x+1/2,-z,-y+1/2 -x+1/2,z,y+1/2 x+1/2,z,-y+1/2 x+1/2,-z,y+1/2 x,y+1/2,z+1/2 x,-y+1/2,-z+1/2 -x,y+1/2,-z+1/2 -x,-y+1/2,z+1/2 y,z+1/2,x+1/2 -y,-z+1/2,x+1/2 y,-z+1/2,-x+1/2 -y,z+1/2,-x+1/2 z,x+1/2,y+1/2 -z,x+1/2,-y+1/2 -z,-x+1/2,y+1/2 z,-x+1/2,-y+1/2 y,x+1/2,z+1/2 -y,x+1/2,-z+1/2 y,-x+1/2,-z+1/2 -y,-x+1/2,z+1/2 z,y+1/2,x+1/2 -z,-y+1/2,x+1/2 -z,y+1/2,-x+1/2 z,-y+1/2,-x+1/2 x,z+1/2,y+1/2 x,-z+1/2,-y+1/2 -x,-z+1/2,y+1/2 -x,z+1/2,-y+1/2 -x,-y+1/2,-z+1/2 -x,y+1/2,z+1/2 x,-y+1/2,z+1/2 x,y+1/2,-z+1/2 -y,-z+1/2,-x+1/2 y,z+1/2,-x+1/2 -y,z+1/2,x+1/2 y,-z+1/2,x+1/2 -z,-x+1/2,-y+1/2 z,-x+1/2,y+1/2 z,x+1/2,-y+1/2 -z,x+1/2,y+1/2 -y,-x+1/2,-z+1/2 y,-x+1/2,z+1/2 -y,x+1/2,z+1/2 y,x+1/2,-z+1/2 -z,-y+1/2,-x+1/2 z,y+1/2,-x+1/2 z,-y+1/2,x+1/2 -z,y+1/2,x+1/2 -x,-z+1/2,-y+1/2 -x,z+1/2,y+1/2 x,z+1/2,-y+1/2 x,-z+1/2,y+1/2 _cell_length_a 5.79780 _cell_length_b 5.79780 _cell_length_c 5.79780 _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 194.88988 _cell_formula_units_Z ? _cell_measurement_temperature ? _cell_special_details ; ? ; # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection # The next five fields are character fields that describe the specimen. _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' _pd_char_particle_morphology ? _pd_char_colour ? # use ICDD colour descriptions # The following three fields describe the preparation of the specimen. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature ? _diffrn_source ? # Put here: 'rotating-anode X-ray tube' or similar _diffrn_radiation_type X-ray _diffrn_source_target ? # Put here the chemical symbol of the anode _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 0 _pd_meas_2theta_range_min 0.00000 _pd_meas_2theta_range_max 120.00000 _pd_meas_2theta_range_inc 0.030000 #============================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; # Use the next field to give any special details about the fitting of the # powder pattern. _pd_proc_ls_special_details ; ? ; # The next three items are given as text. _pd_proc_ls_profile_function ? _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr ; ? ; # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 5.1907 _pd_proc_ls_prof_wR_factor 6.9783 _pd_proc_ls_prof_wR_expected 4.1966 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 14.6317 _pd_proc_ls_prof_cwR_factor 13.6506 _pd_proc_ls_prof_cwR_expected 8.2093 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 2.7650 _pd_proc_ls_prof_echi2 2.8617 # Items related to LS refinement _refine_ls_R_I_factor 6.9955 _refine_ls_number_reflns 17 _refine_ls_number_parameters 19 _refine_ls_number_restraints 0 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 0.0003 _pd_proc_2theta_range_max 120.0003 _pd_proc_2theta_range_inc 0.030000 _pd_proc_wavelength 1.540560 _pd_block_diffractogram_id ? # The id used for the block containing # the powder pattern profile (section 11) # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol Sr 0.00000 0.00000 0.00000 0.00150 1.00000 Uiso Sr F 0.25000 0.25000 0.25000 0.00411 1.00024 Uiso F # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY _geom_special_details ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? #============================================================================= #============================================================================= # Additional structures (last six sections and associated data_? identifiers) # may be added at this point. #============================================================================= data_SrZn2P2 _database_code_depnum_ccdc_archive 'CCDC 270763' #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum ? _chemical_formula_weight ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting Rhombohedral _symmetry_space_group_name_H-M 'P -3 M 1' _symmetry_space_group_name_Hall '-P 3 2' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' x,y,z -y,x-y,z -x+y,-x,z -y,-x,z -x+y,y,z x,x-y,z -x,-y,-z y,-x+y,-z x-y,x,-z y,x,-z x-y,-y,-z -x,-x+y,-z _cell_length_a 4.10077 _cell_length_b 4.10077 _cell_length_c 7.09933 _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 120.00000 _cell_volume 103.39025 _cell_formula_units_Z ? _cell_measurement_temperature ? _cell_special_details ; ? ; # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection # The next five fields are character fields that describe the specimen. _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' _pd_char_particle_morphology ? _pd_char_colour ? # use ICDD colour descriptions # The following three fields describe the preparation of the specimen. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature ? _diffrn_source ? # Put here: 'rotating-anode X-ray tube' or similar _diffrn_radiation_type X-ray _diffrn_source_target ? # Put here the chemical symbol of the anode _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 0 _pd_meas_2theta_range_min 0.00000 _pd_meas_2theta_range_max 120.00000 _pd_meas_2theta_range_inc 0.030000 #============================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; # Use the next field to give any special details about the fitting of the # powder pattern. _pd_proc_ls_special_details ; ? ; # The next three items are given as text. _pd_proc_ls_profile_function ? _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr ; ? ; # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 5.1907 _pd_proc_ls_prof_wR_factor 6.9783 _pd_proc_ls_prof_wR_expected 4.1966 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 14.6317 _pd_proc_ls_prof_cwR_factor 13.6506 _pd_proc_ls_prof_cwR_expected 8.2093 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 2.7650 _pd_proc_ls_prof_echi2 2.8617 # Items related to LS refinement _refine_ls_R_I_factor 6.3285 _refine_ls_number_reflns 81 _refine_ls_number_parameters 19 _refine_ls_number_restraints 0 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 0.0003 _pd_proc_2theta_range_max 120.0003 _pd_proc_2theta_range_inc 0.030000 _pd_proc_wavelength 1.540560 _pd_block_diffractogram_id ? # The id used for the block containing # the powder pattern profile (section 11) # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol Sr 0.00000 0.00000 0.00000 0.00396 1.00000 Uiso Sr Zn 0.33333 0.66667 0.62697 0.00916 1.00006 Uiso Zn P 0.33333 0.66667 0.26690 0.00038 1.00006 Uiso P # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY _geom_special_details ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? #============================================================================= #============================================================================= # Additional structures (last six sections and associated data_? identifiers) # may be added at this point. #============================================================================= data_Sr5F(PO4)3 _database_code_depnum_ccdc_archive 'CCDC 270764' #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum ? _chemical_formula_weight ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080 0.04700 0.03200 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting Hexagonal _symmetry_space_group_name_H-M 'P 63/M' _symmetry_space_group_name_Hall '-P 6c' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' x,y,z x-y,x,z+1/2 -y,x-y,z -x,-y,z+1/2 -x+y,-x,z y,-x+y,z+1/2 -x,-y,-z -x+y,-x,-z+1/2 y,-x+y,-z x,y,-z+1/2 x-y,x,-z -y,x-y,-z+1/2 _cell_length_a 9.71816 _cell_length_b 9.71816 _cell_length_c 7.28267 _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 120.00000 _cell_volume 595.64795 _cell_formula_units_Z ? _cell_measurement_temperature ? _cell_special_details ; ? ; # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection # The next five fields are character fields that describe the specimen. _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' _pd_char_particle_morphology ? _pd_char_colour ? # use ICDD colour descriptions # The following three fields describe the preparation of the specimen. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature ? _diffrn_source ? # Put here: 'rotating-anode X-ray tube' or similar _diffrn_radiation_type X-ray _diffrn_source_target ? # Put here the chemical symbol of the anode _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 0 _pd_meas_2theta_range_min 0.00000 _pd_meas_2theta_range_max 120.00000 _pd_meas_2theta_range_inc 0.030000 #============================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; # Use the next field to give any special details about the fitting of the # powder pattern. _pd_proc_ls_special_details ; ? ; # The next three items are given as text. _pd_proc_ls_profile_function ? _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr ; ? ; # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 5.1907 _pd_proc_ls_prof_wR_factor 6.9783 _pd_proc_ls_prof_wR_expected 4.1966 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 14.6317 _pd_proc_ls_prof_cwR_factor 13.6506 _pd_proc_ls_prof_cwR_expected 8.2093 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 2.7650 _pd_proc_ls_prof_echi2 2.8617 # Items related to LS refinement _refine_ls_R_I_factor 9.8973 _refine_ls_number_reflns 335 _refine_ls_number_parameters 19 _refine_ls_number_restraints 0 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 0.0003 _pd_proc_2theta_range_max 120.0003 _pd_proc_2theta_range_inc 0.030000 _pd_proc_wavelength 1.540560 _pd_block_diffractogram_id ? # The id used for the block containing # the powder pattern profile (section 11) # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol Sr1 0.33333 0.66667 0.00000 0.02369 1.00000 Uiso Sr Sr1' 0.24881 0.01046 0.25000 0.03552 1.00001 Uiso Sr P 0.01679 0.63434 0.25000 0.02517 1.00001 Uiso P O1 0.87003 0.52827 0.25000 0.00042 1.00001 Uiso O O2 0.10100 0.76019 0.06563 0.01267 1.00001 Uiso O O3 0.14374 0.56471 0.25000 0.01267 1.00001 Uiso O F 0.00000 0.00000 0.25000 0.04498 1.00003 Uiso F # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY _geom_special_details ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? #============================================================================= #============================================================================= # Additional structures (last six sections and associated data_? identifiers) # may be added at this point. data_phase_1 _database_code_depnum_ccdc_archive 'CCDC 270765' #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum BaFZnP _chemical_formula_weight 252.682 _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source ba 20.33610 3.21600 19.29700 0.27560 10.88800 20.20730 2.69590 167.20200 2.77310 -1.33400 8.46000 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 zn 14.07430 3.26550 7.03180 0.23330 5.16250 10.31630 2.41000 58.70970 1.30410 -1.61200 0.67800 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 p 6.43450 1.90670 4.17910 27.15700 1.78000 0.52600 1.49080 68.16450 1.11490 0.28300 0.43400 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 f 3.53920 10.28250 2.64120 4.29440 1.51700 0.26150 1.02430 26.14760 0.27760 0.06900 0.05300 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M 'P 4/N M M' _symmetry_space_group_name_Hall '-P 4a 2a' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' x,y,z -y+1/2,x,z -x+1/2,-y+1/2,z y,-x+1/2,z -x+1/2,y,z y,x,z x,-y+1/2,z -y+1/2,-x+1/2,z -x,-y,-z y+1/2,-x,-z x+1/2,y+1/2,-z -y,x+1/2,-z x+1/2,-y,-z -y,-x,-z -x,y+1/2,-z y+1/2,x+1/2,-z _cell_length_a 4.15634(3) _cell_length_b 4.15634(3) _cell_length_c 9.45743(9) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 163.379(2) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 5.136 _cell_measurement_temperature ? _cell_special_details ; ? ; # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection # The next five fields are character fields that describe the specimen. _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' _pd_char_particle_morphology ? _pd_char_colour ? # use ICDD colour descriptions # The following three fields describe the preparation of the specimen. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature 293 _diffrn_source ' X-ray tube' _diffrn_radiation_type 'X-ray CuK\a' _diffrn_source_target ? # Put here the chemical symbol of the anode _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 6666 _pd_meas_2theta_range_min 10.00000 _pd_meas_2theta_range_max 109.97500 _pd_meas_2theta_range_inc 0.015000 #============================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; # Use the next field to give any special details about the fitting of the # powder pattern. _pd_proc_ls_special_details ; ? ; # The next three items are given as text. _pd_proc_ls_profile_function ? _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr ; ? ; # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 1.9076 _pd_proc_ls_prof_wR_factor 2.6612 _pd_proc_ls_prof_wR_expected 1.3665 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 9.9803 _pd_proc_ls_prof_cwR_factor 7.7056 _pd_proc_ls_prof_cwR_expected 3.9568 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 3.7926 _pd_proc_ls_prof_echi2 4.1901 # Items related to LS refinement _refine_ls_R_I_factor 2.0518 _refine_ls_number_reflns 175 _refine_ls_number_parameters 17 _refine_ls_number_restraints 0 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 10.0000 _pd_proc_2theta_range_max 109.9750 _pd_proc_2theta_range_inc 0.015000 _pd_proc_wavelength 1.540590 _pd_block_diffractogram_id ? # The id used for the block containing # the powder pattern profile (section 11) # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol Ba 0.25000 0.25000 0.33177(6) 0.0074(3) 1.00000 Uani Ba Zn 0.25000 0.75000 0.00000 0.0084(7) 1.00000 Uani Zn P 0.75000 0.75000 0.1491(2) 0.0053(7) 1.00000 Uiso P F 0.25000 0.75000 0.50000 0.0060(12) 1.00000 Uiso F loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Ba 0.0074(2) 0.0074(2) 0.0076(4) 0.00000 0.00000 0.00000 Ba Zn 0.0076(5) 0.0076(5) 0.0099(9) 0.00000 0.00000 0.00000 Zn # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY _geom_special_details ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? #============================================================================= #============================================================================= # Additional structures (last six sections and associated data_? identifiers) # may be added at this point. #============================================================================= data_phase_1_b _database_code_depnum_ccdc_archive 'CCDC 270766' #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum BaFZnSb _chemical_formula_weight 343.458 _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source ba 20.33610 3.21600 19.29700 0.27560 10.88800 20.20730 2.69590 167.20200 2.77310 -1.33400 8.46000 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 f 3.53920 10.28250 2.64120 4.29440 1.51700 0.26150 1.02430 26.14760 0.27760 0.06900 0.05300 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 zn 14.07430 3.26550 7.03180 0.23330 5.16250 10.31630 2.41000 58.70970 1.30410 -1.61200 0.67800 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 sb 19.64180 5.30340 19.04550 0.46070 5.03710 27.90740 2.68270 75.28250 4.59090 -0.28700 5.89400 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M 'P 4/N M M' _symmetry_space_group_name_Hall '-P 4a 2a' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' x,y,z -y+1/2,x,z -x+1/2,-y+1/2,z y,-x+1/2,z -x+1/2,y,z y,x,z x,-y+1/2,z -y+1/2,-x+1/2,z -x,-y,-z y+1/2,-x,-z x+1/2,y+1/2,-z -y,x+1/2,-z x+1/2,-y,-z -y,-x,-z -x,y+1/2,-z y+1/2,x+1/2,-z _cell_length_a 4.43835(5) _cell_length_b 4.43835(5) _cell_length_c 9.77891(14) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 192.635(4) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 5.921 _cell_measurement_temperature ? _cell_special_details ; ? ; # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection # The next five fields are character fields that describe the specimen. _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' _pd_char_particle_morphology ? _pd_char_colour ? # use ICDD colour descriptions # The following three fields describe the preparation of the specimen. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature 293K _diffrn_source ' X-ray tube' _diffrn_radiation_type 'X-ray CuK\a' _diffrn_source_target ? # Put here the chemical symbol of the anode _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 6666 _pd_meas_2theta_range_min 10.00000 _pd_meas_2theta_range_max 109.97500 _pd_meas_2theta_range_inc 0.015000 #============================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; # Use the next field to give any special details about the fitting of the # powder pattern. _pd_proc_ls_special_details ; ? ; # The next three items are given as text. _pd_proc_ls_profile_function ? _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr ; ? ; # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 2.5537 _pd_proc_ls_prof_wR_factor 3.7834 _pd_proc_ls_prof_wR_expected 1.5905 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 10.6796 _pd_proc_ls_prof_cwR_factor 9.6581 _pd_proc_ls_prof_cwR_expected 4.0601 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 5.6586 _pd_proc_ls_prof_echi2 5.9264 # Items related to LS refinement _refine_ls_R_I_factor 3.1914 _refine_ls_number_reflns 200 _refine_ls_number_parameters 18 _refine_ls_number_restraints 0 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 10.0000 _pd_proc_2theta_range_max 109.9750 _pd_proc_2theta_range_inc 0.015000 _pd_proc_wavelength 1.540530 _pd_block_diffractogram_id ? # The id used for the block containing # the powder pattern profile (section 11) # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol Ba1 0.75000 0.75000 0.35079(12) 0.0177(5) 1.00000 Uani Ba F1 0.25000 0.75000 0.50000 0.005(3) 1.00000 Uiso F Zn1 0.25000 0.75000 0.00000 0.0229(12) 1.00000 Uani Zn Sb1 0.25000 0.25000 0.16604(11) 0.0112(4) 1.00000 Uiso Sb loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Ba1 0.0232(5) 0.0232(5) 0.0067(6) 0.00000 0.00000 0.00000 Ba Zn1 0.0297(11) 0.0297(11) 0.0092(16) 0.00000 0.00000 0.00000 Zn # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY _geom_special_details ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? #============================================================================= #============================================================================= # Additional structures (last six sections and associated data_? identifiers) # may be added at this point. #============================================================================= data_BaF2 _database_code_depnum_ccdc_archive 'CCDC 270767' #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum ? _chemical_formula_weight ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting Cubic _symmetry_space_group_name_H-M 'F M -3 M' _symmetry_space_group_name_Hall '-F 4 2 3' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' x,y,z x,-y,-z -x,y,-z -x,-y,z y,z,x -y,-z,x y,-z,-x -y,z,-x z,x,y -z,x,-y -z,-x,y z,-x,-y y,x,z -y,x,-z y,-x,-z -y,-x,z z,y,x -z,-y,x -z,y,-x z,-y,-x x,z,y x,-z,-y -x,-z,y -x,z,-y -x,-y,-z -x,y,z x,-y,z x,y,-z -y,-z,-x y,z,-x -y,z,x y,-z,x -z,-x,-y z,-x,y z,x,-y -z,x,y -y,-x,-z y,-x,z -y,x,z y,x,-z -z,-y,-x z,y,-x z,-y,x -z,y,x -x,-z,-y -x,z,y x,z,-y x,-z,y x+1/2,y+1/2,z x+1/2,-y+1/2,-z -x+1/2,y+1/2,-z -x+1/2,-y+1/2,z y+1/2,z+1/2,x -y+1/2,-z+1/2,x y+1/2,-z+1/2,-x -y+1/2,z+1/2,-x z+1/2,x+1/2,y -z+1/2,x+1/2,-y -z+1/2,-x+1/2,y z+1/2,-x+1/2,-y y+1/2,x+1/2,z -y+1/2,x+1/2,-z y+1/2,-x+1/2,-z -y+1/2,-x+1/2,z z+1/2,y+1/2,x -z+1/2,-y+1/2,x -z+1/2,y+1/2,-x z+1/2,-y+1/2,-x x+1/2,z+1/2,y x+1/2,-z+1/2,-y -x+1/2,-z+1/2,y -x+1/2,z+1/2,-y -x+1/2,-y+1/2,-z -x+1/2,y+1/2,z x+1/2,-y+1/2,z x+1/2,y+1/2,-z -y+1/2,-z+1/2,-x y+1/2,z+1/2,-x -y+1/2,z+1/2,x y+1/2,-z+1/2,x -z+1/2,-x+1/2,-y z+1/2,-x+1/2,y z+1/2,x+1/2,-y -z+1/2,x+1/2,y -y+1/2,-x+1/2,-z y+1/2,-x+1/2,z -y+1/2,x+1/2,z y+1/2,x+1/2,-z -z+1/2,-y+1/2,-x z+1/2,y+1/2,-x z+1/2,-y+1/2,x -z+1/2,y+1/2,x -x+1/2,-z+1/2,-y -x+1/2,z+1/2,y x+1/2,z+1/2,-y x+1/2,-z+1/2,y x+1/2,y,z+1/2 x+1/2,-y,-z+1/2 -x+1/2,y,-z+1/2 -x+1/2,-y,z+1/2 y+1/2,z,x+1/2 -y+1/2,-z,x+1/2 y+1/2,-z,-x+1/2 -y+1/2,z,-x+1/2 z+1/2,x,y+1/2 -z+1/2,x,-y+1/2 -z+1/2,-x,y+1/2 z+1/2,-x,-y+1/2 y+1/2,x,z+1/2 -y+1/2,x,-z+1/2 y+1/2,-x,-z+1/2 -y+1/2,-x,z+1/2 z+1/2,y,x+1/2 -z+1/2,-y,x+1/2 -z+1/2,y,-x+1/2 z+1/2,-y,-x+1/2 x+1/2,z,y+1/2 x+1/2,-z,-y+1/2 -x+1/2,-z,y+1/2 -x+1/2,z,-y+1/2 -x+1/2,-y,-z+1/2 -x+1/2,y,z+1/2 x+1/2,-y,z+1/2 x+1/2,y,-z+1/2 -y+1/2,-z,-x+1/2 y+1/2,z,-x+1/2 -y+1/2,z,x+1/2 y+1/2,-z,x+1/2 -z+1/2,-x,-y+1/2 z+1/2,-x,y+1/2 z+1/2,x,-y+1/2 -z+1/2,x,y+1/2 -y+1/2,-x,-z+1/2 y+1/2,-x,z+1/2 -y+1/2,x,z+1/2 y+1/2,x,-z+1/2 -z+1/2,-y,-x+1/2 z+1/2,y,-x+1/2 z+1/2,-y,x+1/2 -z+1/2,y,x+1/2 -x+1/2,-z,-y+1/2 -x+1/2,z,y+1/2 x+1/2,z,-y+1/2 x+1/2,-z,y+1/2 x,y+1/2,z+1/2 x,-y+1/2,-z+1/2 -x,y+1/2,-z+1/2 -x,-y+1/2,z+1/2 y,z+1/2,x+1/2 -y,-z+1/2,x+1/2 y,-z+1/2,-x+1/2 -y,z+1/2,-x+1/2 z,x+1/2,y+1/2 -z,x+1/2,-y+1/2 -z,-x+1/2,y+1/2 z,-x+1/2,-y+1/2 y,x+1/2,z+1/2 -y,x+1/2,-z+1/2 y,-x+1/2,-z+1/2 -y,-x+1/2,z+1/2 z,y+1/2,x+1/2 -z,-y+1/2,x+1/2 -z,y+1/2,-x+1/2 z,-y+1/2,-x+1/2 x,z+1/2,y+1/2 x,-z+1/2,-y+1/2 -x,-z+1/2,y+1/2 -x,z+1/2,-y+1/2 -x,-y+1/2,-z+1/2 -x,y+1/2,z+1/2 x,-y+1/2,z+1/2 x,y+1/2,-z+1/2 -y,-z+1/2,-x+1/2 y,z+1/2,-x+1/2 -y,z+1/2,x+1/2 y,-z+1/2,x+1/2 -z,-x+1/2,-y+1/2 z,-x+1/2,y+1/2 z,x+1/2,-y+1/2 -z,x+1/2,y+1/2 -y,-x+1/2,-z+1/2 y,-x+1/2,z+1/2 -y,x+1/2,z+1/2 y,x+1/2,-z+1/2 -z,-y+1/2,-x+1/2 z,y+1/2,-x+1/2 z,-y+1/2,x+1/2 -z,y+1/2,x+1/2 -x,-z+1/2,-y+1/2 -x,z+1/2,y+1/2 x,z+1/2,-y+1/2 x,-z+1/2,y+1/2 _cell_length_a 6.20144 _cell_length_b 6.20144 _cell_length_c 6.20144 _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 238.49408 _cell_formula_units_Z ? _cell_measurement_temperature ? _cell_special_details ; ? ; # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection # The next five fields are character fields that describe the specimen. _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' _pd_char_particle_morphology ? _pd_char_colour ? # use ICDD colour descriptions # The following three fields describe the preparation of the specimen. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature ? _diffrn_source ? # Put here: 'rotating-anode X-ray tube' or similar _diffrn_radiation_type X-ray _diffrn_source_target ? # Put here the chemical symbol of the anode _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 0 _pd_meas_2theta_range_min 10.00000 _pd_meas_2theta_range_max 109.97500 _pd_meas_2theta_range_inc 0.015000 #============================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; # Use the next field to give any special details about the fitting of the # powder pattern. _pd_proc_ls_special_details ; ? ; # The next three items are given as text. _pd_proc_ls_profile_function ? _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr ; ? ; # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 2.5537 _pd_proc_ls_prof_wR_factor 3.7834 _pd_proc_ls_prof_wR_expected 1.5905 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 10.6796 _pd_proc_ls_prof_cwR_factor 9.6581 _pd_proc_ls_prof_cwR_expected 4.0601 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 5.6586 _pd_proc_ls_prof_echi2 5.9264 # Items related to LS refinement _refine_ls_R_I_factor 14.8398 _refine_ls_number_reflns 36 _refine_ls_number_parameters 18 _refine_ls_number_restraints 0 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 10.0000 _pd_proc_2theta_range_max 109.9750 _pd_proc_2theta_range_inc 0.015000 _pd_proc_wavelength 1.540530 _pd_block_diffractogram_id ? # The id used for the block containing # the powder pattern profile (section 11) # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol Ba 0.00000 0.00000 0.00000 0.01894 1.00000 Uiso Ba F 0.25000 0.25000 0.25000 0.01267 1.00024 Uiso F # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY _geom_special_details ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? #============================================================================= #============================================================================= # Additional structures (last six sections and associated data_? identifiers) # may be added at this point. #============================================================================= data_Sb _database_code_depnum_ccdc_archive 'CCDC 270768' #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum ? _chemical_formula_weight ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting Rhombohedral _symmetry_space_group_name_H-M 'R -3 M' _symmetry_space_group_name_Hall '-R 3 2' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' x,y,z -y,x-y,z -x+y,-x,z -y,-x,z -x+y,y,z x,x-y,z -x,-y,-z y,-x+y,-z x-y,x,-z y,x,-z x-y,-y,-z -x,-x+y,-z x+2/3,y+1/3,z+1/3 -y+2/3,x-y+1/3,z+1/3 -x+y+2/3,-x+1/3,z+1/3 -y+2/3,-x+1/3,z+1/3 -x+y+2/3,y+1/3,z+1/3 x+2/3,x-y+1/3,z+1/3 -x+2/3,-y+1/3,-z+1/3 y+2/3,-x+y+1/3,-z+1/3 x-y+2/3,x+1/3,-z+1/3 y+2/3,x+1/3,-z+1/3 x-y+2/3,-y+1/3,-z+1/3 -x+2/3,-x+y+1/3,-z+1/3 x+1/3,y+2/3,z+2/3 -y+1/3,x-y+2/3,z+2/3 -x+y+1/3,-x+2/3,z+2/3 -y+1/3,-x+2/3,z+2/3 -x+y+1/3,y+2/3,z+2/3 x+1/3,x-y+2/3,z+2/3 -x+1/3,-y+2/3,-z+2/3 y+1/3,-x+y+2/3,-z+2/3 x-y+1/3,x+2/3,-z+2/3 y+1/3,x+2/3,-z+2/3 x-y+1/3,-y+2/3,-z+2/3 -x+1/3,-x+y+2/3,-z+2/3 _cell_length_a 4.33653 _cell_length_b 4.33653 _cell_length_c 11.10471 _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 120.00000 _cell_volume 180.85149 _cell_formula_units_Z ? _cell_measurement_temperature ? _cell_special_details ; ? ; # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection # The next five fields are character fields that describe the specimen. _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' _pd_char_particle_morphology ? _pd_char_colour ? # use ICDD colour descriptions # The following three fields describe the preparation of the specimen. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature ? _diffrn_source ? # Put here: 'rotating-anode X-ray tube' or similar _diffrn_radiation_type X-ray _diffrn_source_target ? # Put here the chemical symbol of the anode _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 0 _pd_meas_2theta_range_min 10.00000 _pd_meas_2theta_range_max 109.97500 _pd_meas_2theta_range_inc 0.015000 #============================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; # Use the next field to give any special details about the fitting of the # powder pattern. _pd_proc_ls_special_details ; ? ; # The next three items are given as text. _pd_proc_ls_profile_function ? _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr ; ? ; # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 2.5537 _pd_proc_ls_prof_wR_factor 3.7834 _pd_proc_ls_prof_wR_expected 1.5905 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 10.6796 _pd_proc_ls_prof_cwR_factor 9.6581 _pd_proc_ls_prof_cwR_expected 4.0601 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 5.6586 _pd_proc_ls_prof_echi2 5.9264 # Items related to LS refinement _refine_ls_R_I_factor 19.0505 _refine_ls_number_reflns 82 _refine_ls_number_parameters 18 _refine_ls_number_restraints 0 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 10.0000 _pd_proc_2theta_range_max 109.9750 _pd_proc_2theta_range_inc 0.015000 _pd_proc_wavelength 1.540530 _pd_block_diffractogram_id ? # The id used for the block containing # the powder pattern profile (section 11) # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol Sb 0.00000 0.00000 0.22312 0.03800 1.00000 Uiso Sb # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY _geom_special_details ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? data_phase_1_c _database_code_depnum_ccdc_archive 'CCDC 270769' #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum BaFMnP _chemical_formula_weight 242.25 _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source ba 20.33610 3.21600 19.29700 0.27560 10.88800 20.20730 2.69590 167.20200 2.77310 -1.33400 8.46000 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 mn 11.28190 5.34090 7.35730 0.34320 3.01930 17.86740 2.24410 83.75430 1.08960 -0.56800 2.80800 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 p 6.43450 1.90670 4.17910 27.15700 1.78000 0.52600 1.49080 68.16450 1.11490 0.28300 0.43400 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 f 3.53920 10.28250 2.64120 4.29440 1.51700 0.26150 1.02430 26.14760 0.27760 0.06900 0.05300 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M 'P 4/N M M' _symmetry_space_group_name_Hall '-P 4a 2a' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' x,y,z -y+1/2,x,z -x+1/2,-y+1/2,z y,-x+1/2,z -x+1/2,y,z y,x,z x,-y+1/2,z -y+1/2,-x+1/2,z -x,-y,-z y+1/2,-x,-z x+1/2,y+1/2,-z -y,x+1/2,-z x+1/2,-y,-z -y,-x,-z -x,y+1/2,-z y+1/2,x+1/2,-z _cell_length_a 4.17927(9) _cell_length_b 4.17927(9) _cell_length_c 9.5040(2) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 166.000(6) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 4.846 _cell_measurement_temperature ? _cell_special_details ; ? ; # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection # The next five fields are character fields that describe the specimen. _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' _pd_char_particle_morphology ? _pd_char_colour ? # use ICDD colour descriptions # The following three fields describe the preparation of the specimen. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature 293K _diffrn_source ' X-ray tube' _diffrn_radiation_type 'X-ray CuK\a' _diffrn_source_target ? # Put here the chemical symbol of the anode _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 4001 _pd_meas_2theta_range_min 0.00000 _pd_meas_2theta_range_max 120.00000 _pd_meas_2theta_range_inc 0.030000 #============================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; # Use the next field to give any special details about the fitting of the # powder pattern. _pd_proc_ls_special_details ; ? ; # The next three items are given as text. _pd_proc_ls_profile_function ? _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr ; ? ; # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 1.5805 _pd_proc_ls_prof_wR_factor 2.1748 _pd_proc_ls_prof_wR_expected 0.9982 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 18.9899 _pd_proc_ls_prof_cwR_factor 11.2864 _pd_proc_ls_prof_cwR_expected 5.1804 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 4.7466 _pd_proc_ls_prof_echi2 5.3735 # Items related to LS refinement _refine_ls_R_I_factor 3.3803 _refine_ls_number_reflns 103 _refine_ls_number_parameters 17 _refine_ls_number_restraints 0 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 0.0236 _pd_proc_2theta_range_max 120.0236 _pd_proc_2theta_range_inc 0.030000 _pd_proc_wavelength 1.540590 _pd_block_diffractogram_id ? # The id used for the block containing # the powder pattern profile (section 11) # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol Ba 0.25000 0.25000 0.33343(17) 0.0167(8) 1.00000 Uani Ba Mn 0.25000 0.75000 0.00000 0.013(2) 1.00000 Uani Mn P 0.75000 0.75000 0.1444(7) 0.013(2) 1.00000 Uiso P F 0.25000 0.75000 0.50000 0.004(3) 1.00000 Uiso F loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Ba 0.0203(7) 0.0203(7) 0.0096(11) 0.00000 0.00000 0.00000 Ba Mn 0.0154(18) 0.0154(18) 0.008(3) 0.00000 0.00000 0.00000 Mn # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY _geom_special_details ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? #============================================================================= #============================================================================= # Additional structures (last six sections and associated data_? identifiers) # may be added at this point. #============================================================================= data_8 _database_code_depnum_ccdc_archive 'CCDC 270770' #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum ? _chemical_formula_weight ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting Cubic _symmetry_space_group_name_H-M 'F M -3 M' _symmetry_space_group_name_Hall '-F 4 2 3' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' x,y,z x,-y,-z -x,y,-z -x,-y,z y,z,x -y,-z,x y,-z,-x -y,z,-x z,x,y -z,x,-y -z,-x,y z,-x,-y y,x,z -y,x,-z y,-x,-z -y,-x,z z,y,x -z,-y,x -z,y,-x z,-y,-x x,z,y x,-z,-y -x,-z,y -x,z,-y -x,-y,-z -x,y,z x,-y,z x,y,-z -y,-z,-x y,z,-x -y,z,x y,-z,x -z,-x,-y z,-x,y z,x,-y -z,x,y -y,-x,-z y,-x,z -y,x,z y,x,-z -z,-y,-x z,y,-x z,-y,x -z,y,x -x,-z,-y -x,z,y x,z,-y x,-z,y x+1/2,y+1/2,z x+1/2,-y+1/2,-z -x+1/2,y+1/2,-z -x+1/2,-y+1/2,z y+1/2,z+1/2,x -y+1/2,-z+1/2,x y+1/2,-z+1/2,-x -y+1/2,z+1/2,-x z+1/2,x+1/2,y -z+1/2,x+1/2,-y -z+1/2,-x+1/2,y z+1/2,-x+1/2,-y y+1/2,x+1/2,z -y+1/2,x+1/2,-z y+1/2,-x+1/2,-z -y+1/2,-x+1/2,z z+1/2,y+1/2,x -z+1/2,-y+1/2,x -z+1/2,y+1/2,-x z+1/2,-y+1/2,-x x+1/2,z+1/2,y x+1/2,-z+1/2,-y -x+1/2,-z+1/2,y -x+1/2,z+1/2,-y -x+1/2,-y+1/2,-z -x+1/2,y+1/2,z x+1/2,-y+1/2,z x+1/2,y+1/2,-z -y+1/2,-z+1/2,-x y+1/2,z+1/2,-x -y+1/2,z+1/2,x y+1/2,-z+1/2,x -z+1/2,-x+1/2,-y z+1/2,-x+1/2,y z+1/2,x+1/2,-y -z+1/2,x+1/2,y -y+1/2,-x+1/2,-z y+1/2,-x+1/2,z -y+1/2,x+1/2,z y+1/2,x+1/2,-z -z+1/2,-y+1/2,-x z+1/2,y+1/2,-x z+1/2,-y+1/2,x -z+1/2,y+1/2,x -x+1/2,-z+1/2,-y -x+1/2,z+1/2,y x+1/2,z+1/2,-y x+1/2,-z+1/2,y x+1/2,y,z+1/2 x+1/2,-y,-z+1/2 -x+1/2,y,-z+1/2 -x+1/2,-y,z+1/2 y+1/2,z,x+1/2 -y+1/2,-z,x+1/2 y+1/2,-z,-x+1/2 -y+1/2,z,-x+1/2 z+1/2,x,y+1/2 -z+1/2,x,-y+1/2 -z+1/2,-x,y+1/2 z+1/2,-x,-y+1/2 y+1/2,x,z+1/2 -y+1/2,x,-z+1/2 y+1/2,-x,-z+1/2 -y+1/2,-x,z+1/2 z+1/2,y,x+1/2 -z+1/2,-y,x+1/2 -z+1/2,y,-x+1/2 z+1/2,-y,-x+1/2 x+1/2,z,y+1/2 x+1/2,-z,-y+1/2 -x+1/2,-z,y+1/2 -x+1/2,z,-y+1/2 -x+1/2,-y,-z+1/2 -x+1/2,y,z+1/2 x+1/2,-y,z+1/2 x+1/2,y,-z+1/2 -y+1/2,-z,-x+1/2 y+1/2,z,-x+1/2 -y+1/2,z,x+1/2 y+1/2,-z,x+1/2 -z+1/2,-x,-y+1/2 z+1/2,-x,y+1/2 z+1/2,x,-y+1/2 -z+1/2,x,y+1/2 -y+1/2,-x,-z+1/2 y+1/2,-x,z+1/2 -y+1/2,x,z+1/2 y+1/2,x,-z+1/2 -z+1/2,-y,-x+1/2 z+1/2,y,-x+1/2 z+1/2,-y,x+1/2 -z+1/2,y,x+1/2 -x+1/2,-z,-y+1/2 -x+1/2,z,y+1/2 x+1/2,z,-y+1/2 x+1/2,-z,y+1/2 x,y+1/2,z+1/2 x,-y+1/2,-z+1/2 -x,y+1/2,-z+1/2 -x,-y+1/2,z+1/2 y,z+1/2,x+1/2 -y,-z+1/2,x+1/2 y,-z+1/2,-x+1/2 -y,z+1/2,-x+1/2 z,x+1/2,y+1/2 -z,x+1/2,-y+1/2 -z,-x+1/2,y+1/2 z,-x+1/2,-y+1/2 y,x+1/2,z+1/2 -y,x+1/2,-z+1/2 y,-x+1/2,-z+1/2 -y,-x+1/2,z+1/2 z,y+1/2,x+1/2 -z,-y+1/2,x+1/2 -z,y+1/2,-x+1/2 z,-y+1/2,-x+1/2 x,z+1/2,y+1/2 x,-z+1/2,-y+1/2 -x,-z+1/2,y+1/2 -x,z+1/2,-y+1/2 -x,-y+1/2,-z+1/2 -x,y+1/2,z+1/2 x,-y+1/2,z+1/2 x,y+1/2,-z+1/2 -y,-z+1/2,-x+1/2 y,z+1/2,-x+1/2 -y,z+1/2,x+1/2 y,-z+1/2,x+1/2 -z,-x+1/2,-y+1/2 z,-x+1/2,y+1/2 z,x+1/2,-y+1/2 -z,x+1/2,y+1/2 -y,-x+1/2,-z+1/2 y,-x+1/2,z+1/2 -y,x+1/2,z+1/2 y,x+1/2,-z+1/2 -z,-y+1/2,-x+1/2 z,y+1/2,-x+1/2 z,-y+1/2,x+1/2 -z,y+1/2,x+1/2 -x,-z+1/2,-y+1/2 -x,z+1/2,y+1/2 x,z+1/2,-y+1/2 x,-z+1/2,y+1/2 _cell_length_a 6.19126 _cell_length_b 6.19126 _cell_length_c 6.19126 _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 237.32129 _cell_formula_units_Z ? _cell_measurement_temperature ? _cell_special_details ; ? ; # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection # The next five fields are character fields that describe the specimen. _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' _pd_char_particle_morphology ? _pd_char_colour ? # use ICDD colour descriptions # The following three fields describe the preparation of the specimen. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature ? _diffrn_source ? # Put here: 'rotating-anode X-ray tube' or similar _diffrn_radiation_type X-ray _diffrn_source_target ? # Put here the chemical symbol of the anode _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 0 _pd_meas_2theta_range_min 0.00000 _pd_meas_2theta_range_max 120.00000 _pd_meas_2theta_range_inc 0.030000 #============================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; # Use the next field to give any special details about the fitting of the # powder pattern. _pd_proc_ls_special_details ; ? ; # The next three items are given as text. _pd_proc_ls_profile_function ? _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr ; ? ; # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 1.5805 _pd_proc_ls_prof_wR_factor 2.1748 _pd_proc_ls_prof_wR_expected 0.9982 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 18.9899 _pd_proc_ls_prof_cwR_factor 11.2864 _pd_proc_ls_prof_cwR_expected 5.1804 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 4.7466 _pd_proc_ls_prof_echi2 5.3735 # Items related to LS refinement _refine_ls_R_I_factor 16.0453 _refine_ls_number_reflns 19 _refine_ls_number_parameters 17 _refine_ls_number_restraints 0 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 0.0236 _pd_proc_2theta_range_max 120.0236 _pd_proc_2theta_range_inc 0.030000 _pd_proc_wavelength 1.540590 _pd_block_diffractogram_id ? # The id used for the block containing # the powder pattern profile (section 11) # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol Ba 0.50000 0.50000 0.50000 0.03800 1.00000 Uiso Ba F 0.25000 0.25000 0.25000 0.01900 1.00000 Uiso F # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY _geom_special_details ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? #============================================================================= #============================================================================= # Additional structures (last six sections and associated data_? identifiers) # may be added at this point. #============================================================================= # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set. # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./