Supplementary Material (ESI) for Journal of Materials Chemistry This journal is © The Royal Society of Chemistry 2002 data_global _audit_creation_date 2001-12-19 _audit_creation_method 'Converted from *.lst using lst2cif' _journal_coden_Cambridge 1145 _publ_requested_journal 'Journal of Materials Chemistry' loop_ _publ_author_name 'Doi, Yoshihiro' 'Hinatsu, Yukio' _publ_contact_author_name 'Dr Yoshihiro Doi' _publ_contact_author_address ; Division of Chemistry, Graduate School of Science Hokkaido University Sapporo 060-0810 JAPAN ; _publ_contact_author_email 'DOI@SCI.HOKUDAI.AC.JP' _publ_section_title ; Magnetic and Calorimetric Studies on Ba3LnRu2O9 (Ln = Gd, Ho-Yb) with 6H-Perovskite Structure ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. #====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- #data_RIETAN_phase_1 data_compound1 _database_code_CSD 179191 _pd_block_id '2001-12-19|PHASE_01|..creator_name..|..instr_name..' _pd_phase_name Ba3GdRu2O9 _cell_length_a 5.9096(2) _cell_length_b 5.90965 _cell_length_c 14.6101(3) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 441.88(2) _cell_formula_units ? _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 63/m m c' _symmetry_Int_Tables_number 194 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -x,-y,z+1/2 5 y,-x+y,z+1/2 6 x-y,x,z+1/2 7 y,x,-z 8 x-y,-y,-z 9 -x,-x+y,-z 10 -y,-x,-z+1/2 11 -x+y,y,-z+1/2 12 x,x-y,-z+1/2 13 -x,-y,-z 14 y,-x+y,-z 15 x-y,x,-z 16 x,y,-z+1/2 17 -y,x-y,-z+1/2 18 -x+y,-x,-z+1/2 19 -y,-x,z 20 -x+y,y,z 21 x,x-y,z 22 y,x,z+1/2 23 x-y,-y,z+1/2 24 -x,-x+y,z+1/2 loop_ _atom_site_label _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_thermal_displace_type _atom_site_B_iso_or_equiv _atom_site_type_symbol Ba1 2 1.0 0.0 0.0 0.25 Biso 0.42(5) Ba2+ Ba2 4 1.0 0.3333 0.6667 0.90402(8 Biso 0.88(3) Ba2+ Gd 2 1.0 0.0 0.0 0.0 Biso 0.22(5) Gd3+ Ru 4 1.0 0.3333 0.6667 0.16351(9 Biso 0.18(3) Ru4+ O1 6 1.0 0.4891(7) 0.9782(7) 0.25 Biso 0.9(2) O2- O2 12 1.0 0.1772(6) 0.3544(6) 0.4105(4) Biso 1.1(2) O2- #====================================================================== # POWDER SPECIMEN AND EXPERIMENTAL DATA data_RIETAN_p_01 _pd_block_id '2001-12-19|POWSET_01|..creator_name..|..instr_name..' _pd_meas_datetime_initialed ? _pd_meas_info_author_name ? _pd_meas_info_author_email ? _pd_meas_info_author_address ; ; _pd_calc_method 'Rietveld Refinement' _diffrn_ambient_temperature ? _diffrn_ambient_environment ? _diffrn_source '?' _diffrn_source_target ? _diffrn_source_type ? _diffrn_measurement_device_type '?' _diffrn_detector '?' _diffrn_detector_type ? _pd_meas_scan_method step _pd_meas_special_details ; ; _diffrn_radiation_type 'Cu K\\a~1~' _diffrn_radiation_wavelength 1.54056 _diffrn_radiation_monochromator none _pd_meas_2theta_range_min 10.000 _pd_meas_2theta_range_max 120.000 _pd_meas_2theta_range_inc 0.020 _pd_meas_number_of_points 5501 #====================================================================== # REFINEMENT DATA _pd_proc_ls_special_details ; ; _pd_proc_ls_profile_function ? _pd_proc_ls_background_function '?' _pd_proc_ls_pref_orient_corr ; ; _pd_proc_ls_prof_R_factor 0.084 _pd_proc_ls_prof_wR_factor 0.117 _pd_proc_ls_prof_wR_expected 0.084 _refine_special_details ; ; _refine_ls_structure_factor_coef Inet _refine_ls_matrix_type ? _refine_ls_weighting_sheme '?' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_parameters ? _refine_ls_number_constraints 2 _refine_ls_goodness_of_fit_all 1.40 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# #====================================================================== #---------------------------------------------------------------------- #data_RIETAN_phase_1 data_compound2 _database_code_CSD 179192 _audit_creation_date 2001-12-19 _audit_creation_method 'Converted from *.lst using lst2cif' _pd_block_id '2001-12-19|PHASE_01|..creator_name..|..instr_name..' _pd_phase_name Ba3HoRu2O9 _cell_length_a 5.8763(2) _cell_length_b 5.87635 _cell_length_c 14.4794(4) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 433.01(2) _cell_formula_units ? _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 63/m m c' _symmetry_Int_Tables_number 194 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -x,-y,z+1/2 5 y,-x+y,z+1/2 6 x-y,x,z+1/2 7 y,x,-z 8 x-y,-y,-z 9 -x,-x+y,-z 10 -y,-x,-z+1/2 11 -x+y,y,-z+1/2 12 x,x-y,-z+1/2 13 -x,-y,-z 14 y,-x+y,-z 15 x-y,x,-z 16 x,y,-z+1/2 17 -y,x-y,-z+1/2 18 -x+y,-x,-z+1/2 19 -y,-x,z 20 -x+y,y,z 21 x,x-y,z 22 y,x,z+1/2 23 x-y,-y,z+1/2 24 -x,-x+y,z+1/2 loop_ _atom_site_label _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_thermal_displace_type _atom_site_B_iso_or_equiv _atom_site_type_symbol Ba1 2 1.0 0.0 0.0 0.25 Biso 0.67(2) Ba2+ Ba2 4 1.0 0.3333 0.6667 0.90680(8 Biso 0.67(2) Ba2+ Er 2 1.0 0.0 0.0 0.0 Biso 0.10(4) Er3+ Ru 4 1.0 0.3333 0.6667 0.16214(8 Biso 0.1 Ru4+ O1 6 1.0 0.4876(7) 0.9752(7) 0.25 Biso 0.82(9) O2- O2 12 1.0 0.1754(5) 0.3509(5) 0.4127(4) Biso 0.82(9) O2- #====================================================================== # POWDER SPECIMEN AND EXPERIMENTAL DATA data_RIETAN_p_01 _pd_block_id '2001-12-19|POWSET_01|..creator_name..|..instr_name..' _pd_meas_datetime_initialed ? _pd_meas_info_author_name '?' _pd_meas_info_author_email ? _pd_meas_info_author_address ; ; _pd_calc_method 'Rietveld Refinement' _diffrn_ambient_temperature ? _diffrn_ambient_environment ? _diffrn_source '?' _diffrn_source_target ? _diffrn_source_type ? _diffrn_measurement_device_type '?' _diffrn_detector '?' _diffrn_detector_type ? _pd_meas_scan_method step _pd_meas_special_details ; ; _diffrn_radiation_type 'Cu K\\a~1~' _diffrn_radiation_wavelength 1.54056 _diffrn_radiation_monochromator none _pd_meas_2theta_range_min 10.000 _pd_meas_2theta_range_max 120.000 _pd_meas_2theta_range_inc 0.020 _pd_meas_number_of_points 5484 #====================================================================== # REFINEMENT DATA _pd_proc_ls_special_details ; ; _pd_proc_ls_profile_function ? _pd_proc_ls_background_function '?' _pd_proc_ls_pref_orient_corr ; ; _pd_proc_ls_prof_R_factor 0.076 _pd_proc_ls_prof_wR_factor 0.108 _pd_proc_ls_prof_wR_expected 0.076 _refine_special_details ; ; _refine_ls_structure_factor_coef Inet _refine_ls_matrix_type ? _refine_ls_weighting_sheme '?' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_parameters ? _refine_ls_number_constraints 4 _refine_ls_goodness_of_fit_all 1.43 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# #====================================================================== #---------------------------------------------------------------------- #data_RIETAN_phase_1 data_compound3 _database_code_CSD 179193 _audit_creation_date 2001-12-19 _audit_creation_method 'Converted from *.lst using lst2cif' _pd_block_id '2001-12-19|PHASE_01|..creator_name..|..instr_name..' _pd_phase_name Ba3HoRu2O9 _cell_length_a 5.8838(2) _cell_length_b 5.88380 _cell_length_c 14.5064(5) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 434.92(3) _cell_formula_units ? _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 63/m m c' _symmetry_Int_Tables_number 194 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -x,-y,z+1/2 5 y,-x+y,z+1/2 6 x-y,x,z+1/2 7 y,x,-z 8 x-y,-y,-z 9 -x,-x+y,-z 10 -y,-x,-z+1/2 11 -x+y,y,-z+1/2 12 x,x-y,-z+1/2 13 -x,-y,-z 14 y,-x+y,-z 15 x-y,x,-z 16 x,y,-z+1/2 17 -y,x-y,-z+1/2 18 -x+y,-x,-z+1/2 19 -y,-x,z 20 -x+y,y,z 21 x,x-y,z 22 y,x,z+1/2 23 x-y,-y,z+1/2 24 -x,-x+y,z+1/2 loop_ _atom_site_label _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_thermal_displace_type _atom_site_B_iso_or_equiv _atom_site_type_symbol Ba1 2 1.0 0.0 0.0 0.25 Biso 0.74(3) Ba2+ Ba2 4 1.0 0.3333 0.6667 0.90629(9 Biso 0.74(3) Ba2+ Ho 2 1.0 0.0 0.0 0.0 Biso 0.10(5) Ho3+ Ru 4 1.0 0.3333 0.6667 0.16223(9 Biso 0.18(3) Ru4+ O1 6 1.0 0.4884(7) 0.9768(7) 0.25 Biso 0.9(1) O2- O2 12 1.0 0.1758(7) 0.3516(7) 0.4124(4) Biso 0.9(1) O2- #====================================================================== # POWDER SPECIMEN AND EXPERIMENTAL DATA data_RIETAN_p_01 _pd_block_id '2001-12-19|POWSET_01|..creator_name..|..instr_name..' _pd_meas_datetime_initialed ? _pd_meas_info_author_name '?' _pd_meas_info_author_email ? _pd_meas_info_author_address ; ; _pd_calc_method 'Rietveld Refinement' _diffrn_ambient_temperature ? _diffrn_ambient_environment ? _diffrn_source '?' _diffrn_source_target ? _diffrn_source_type ? _diffrn_measurement_device_type '?' _diffrn_detector '?' _diffrn_detector_type ? _pd_meas_scan_method step _pd_meas_special_details ; ; _diffrn_radiation_type 'Cu K\\a~1~' _diffrn_radiation_wavelength 1.54056 _diffrn_radiation_monochromator none _pd_meas_2theta_range_min 10.000 _pd_meas_2theta_range_max 120.000 _pd_meas_2theta_range_inc 0.020 _pd_meas_number_of_points 5501 #====================================================================== # REFINEMENT DATA _pd_proc_ls_special_details ; ? ; _pd_proc_ls_profile_function ? _pd_proc_ls_background_function '?' _pd_proc_ls_pref_orient_corr ; ; _pd_proc_ls_prof_R_factor 0.086 _pd_proc_ls_prof_wR_factor 0.120 _pd_proc_ls_prof_wR_expected 0.087 _refine_special_details ; ; _refine_ls_structure_factor_coef Inet _refine_ls_matrix_type ? _refine_ls_weighting_sheme '?' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_parameters ? _refine_ls_number_constraints 4 _refine_ls_goodness_of_fit_all 1.38 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# #====================================================================== #---------------------------------------------------------------------- #data_RIETAN_phase_1 data_compound4 _database_code_CSD 179194 _audit_creation_date 2001-12-19 _audit_creation_method 'Converted from *.lst using lst2cif' _pd_block_id '2001-12-19|PHASE_01|..creator_name..|..instr_name..' _pd_phase_name Ba3TmRu2O9 _cell_length_a 5.8686(2) _cell_length_b 5.86862 _cell_length_c 14.4537(4) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 431.10(3) _cell_formula_units ? _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 63/m m c' _symmetry_Int_Tables_number 194 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -x,-y,z+1/2 5 y,-x+y,z+1/2 6 x-y,x,z+1/2 7 y,x,-z 8 x-y,-y,-z 9 -x,-x+y,-z 10 -y,-x,-z+1/2 11 -x+y,y,-z+1/2 12 x,x-y,-z+1/2 13 -x,-y,-z 14 y,-x+y,-z 15 x-y,x,-z 16 x,y,-z+1/2 17 -y,x-y,-z+1/2 18 -x+y,-x,-z+1/2 19 -y,-x,z 20 -x+y,y,z 21 x,x-y,z 22 y,x,z+1/2 23 x-y,-y,z+1/2 24 -x,-x+y,z+1/2 loop_ _atom_site_label _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_thermal_displace_type _atom_site_B_iso_or_equiv _atom_site_type_symbol Ba1 2 1.0 0.0 0.0 0.25 Biso 0.23(3) Ba2+ Ba2 4 1.0 0.3333 0.6667 0.90719(9 Biso 0.23(3) Ba2+ Tm 2 1.0 0.0 0.0 0.0 Biso 0.20(4) Tm3+ Ru 4 1.0 0.3333 0.6667 0.1620(1) Biso 0.20(4) Ru4+ O1 6 1.0 0.4882(8) 0.9764(8) 0.25 Biso 0.7(1) O2- O2 12 1.0 0.1751(5) 0.3502(5) 0.4125(4) Biso 0.7(1) O2- #====================================================================== # POWDER SPECIMEN AND EXPERIMENTAL DATA data_RIETAN_p_01 _pd_block_id '2001-12-19|POWSET_01|..creator_name..|..instr_name..' _pd_meas_datetime_initialed ? _pd_meas_info_author_name '?' _pd_meas_info_author_email ? _pd_meas_info_author_address ; ; _pd_calc_method 'Rietveld Refinement' _diffrn_ambient_temperature ? _diffrn_ambient_environment ? _diffrn_source '?' _diffrn_source_target ? _diffrn_source_type ? _diffrn_measurement_device_type '?' _diffrn_detector '?' _diffrn_detector_type ? _pd_meas_scan_method step _pd_meas_special_details ; ; _diffrn_radiation_type 'Cu K\\a~1~' _diffrn_radiation_wavelength 1.54056 _diffrn_radiation_monochromator none _pd_meas_2theta_range_min 10.000 _pd_meas_2theta_range_max 120.000 _pd_meas_2theta_range_inc 0.020 _pd_meas_number_of_points 5501 #====================================================================== # REFINEMENT DATA _pd_proc_ls_special_details ; ; _pd_proc_ls_profile_function ? _pd_proc_ls_background_function '?' _pd_proc_ls_pref_orient_corr ; ; _pd_proc_ls_prof_R_factor 0.077 _pd_proc_ls_prof_wR_factor 0.108 _pd_proc_ls_prof_wR_expected 0.081 _refine_special_details ; ; _refine_ls_structure_factor_coef Inet _refine_ls_matrix_type ? _refine_ls_weighting_sheme '?' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_parameters ? _refine_ls_number_constraints 4 _refine_ls_goodness_of_fit_all 1.33 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# #====================================================================== #---------------------------------------------------------------------- #data_RIETAN_phase_1 data_compound5 _database_code_CSD 179195 _audit_creation_date 2001-12-19 _audit_creation_method 'Converted from *.lst using lst2cif' _pd_block_id '2001-12-19|PHASE_01|..creator_name..|..instr_name..' _pd_phase_name Ba3YbRu2O9 _cell_length_a 5.8616(2) _cell_length_b 5.86161 _cell_length_c 14.4321(4) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 429.43(2) _cell_formula_units ? _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 63/m m c' _symmetry_Int_Tables_number 194 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -x,-y,z+1/2 5 y,-x+y,z+1/2 6 x-y,x,z+1/2 7 y,x,-z 8 x-y,-y,-z 9 -x,-x+y,-z 10 -y,-x,-z+1/2 11 -x+y,y,-z+1/2 12 x,x-y,-z+1/2 13 -x,-y,-z 14 y,-x+y,-z 15 x-y,x,-z 16 x,y,-z+1/2 17 -y,x-y,-z+1/2 18 -x+y,-x,-z+1/2 19 -y,-x,z 20 -x+y,y,z 21 x,x-y,z 22 y,x,z+1/2 23 x-y,-y,z+1/2 24 -x,-x+y,z+1/2 loop_ _atom_site_label _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_thermal_displace_type _atom_site_B_iso_or_equiv _atom_site_type_symbol Ba1 2 1.0 0.0 0.0 0.25 Biso 0.28(4) Ba2+ Ba2 4 1.0 0.3333 0.6667 0.90756(8 Biso 0.86(3) Ba2+ Yb 2 1.0 0.0 0.0 0.0 Biso 0.33(4) Yb3+ Ru 4 1.0 0.3333 0.6667 0.16175(9 Biso 0.15(3) Ru4+ O1 6 1.0 0.4875(7) 0.9750(7) 0.25 Biso 0.6(2) O2- O2 12 1.0 0.1748(5) 0.3495(5) 0.4124(4) Biso 1.2(2) O2- #====================================================================== # POWDER SPECIMEN AND EXPERIMENTAL DATA data_RIETAN_p_01 _pd_block_id '2001-12-19|POWSET_01|..creator_name..|..instr_name..' _pd_meas_datetime_initialed ? _pd_meas_info_author_name '?' _pd_meas_info_author_email ? _pd_meas_info_author_address ; ; _pd_calc_method 'Rietveld Refinement' _diffrn_ambient_temperature ? _diffrn_ambient_environment ? _diffrn_source '?' _diffrn_source_target ? _diffrn_source_type ? _diffrn_measurement_device_type '?' _diffrn_detector '?' _diffrn_detector_type ? _pd_meas_scan_method step _pd_meas_special_details ; ; _diffrn_radiation_type 'Cu K\\a~1~' _diffrn_radiation_wavelength 1.54056 _diffrn_radiation_monochromator none _pd_meas_2theta_range_min 10.000 _pd_meas_2theta_range_max 120.000 _pd_meas_2theta_range_inc 0.020 _pd_meas_number_of_points 5501 #====================================================================== # REFINEMENT DATA _pd_proc_ls_special_details ; ? ; _pd_proc_ls_profile_function ? _pd_proc_ls_background_function '?' _pd_proc_ls_pref_orient_corr ; ; _pd_proc_ls_prof_R_factor 0.077 _pd_proc_ls_prof_wR_factor 0.112 _pd_proc_ls_prof_wR_expected 0.076 _refine_special_details ; ; _refine_ls_structure_factor_coef Inet _refine_ls_matrix_type ? _refine_ls_weighting_sheme '?' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_parameters ? _refine_ls_number_constraints 2 _refine_ls_goodness_of_fit_all 1.47 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#