# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LiTa2PO8
_database_code_depnum_ccdc_archive 'CCDC 1862915'
_audit_update_record             
;
2018-10-18 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_publcif_datablock.id            {b90ae831-9607-4047-a1cb-1bccc8941fb4}

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'Li0.21 O8 P Ta2, 0.79(Li)'
_chemical_formula_structural     'Li O8 P Ta2'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Li O8 P Ta2'
_chemical_formula_weight         527.81
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
Ta 0.69100 V.F._Sears_Neutron_News_3_26_(1992)
P 0.51300 V.F._Sears_Neutron_News_3_26_(1992)
O 0.58030 V.F._Sears_Neutron_News_3_26_(1992)
Li -0.19000 V.F._Sears_Neutron_News_3_26_(1992)

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z+1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z+1/2

_cell_length_a                   9.715454(20)
_cell_length_b                   11.53580(2)
_cell_length_c                   10.69708(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0355(2)
_cell_angle_gamma                90.0000
_cell_volume                     1198.882(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    298
_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.
'vanadium can'
_pd_spec_mount_mode              transmission # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   cylinder # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     powder
_pd_char_colour                  white # 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      298
_diffrn_source                   'nuclear reactor'
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.62200
_diffrn_source_type              ? # Put here the diffractometer and site

_diffrn_radiation_monochromator  'Ge 335'
_diffrn_measurement_device_type  local
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_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         ?
_exptl_crystal_density_diffrn    5.848

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        3194
_pd_meas_2theta_range_min        4.30035
_pd_meas_2theta_range_max        163.94955
_pd_meas_2theta_range_inc        0.050015

#=============================================================================

# 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        4.5775
_pd_proc_ls_prof_wR_factor       5.9476
_pd_proc_ls_prof_wR_expected     2.8053

#  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

_refine_ls_goodness_of_fit_all   2.1190
_pd_proc_ls_prof_cR_factor       10.2707
_pd_proc_ls_prof_cwR_factor      12.3740
_pd_proc_ls_prof_cwR_expected    5.8365

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            4.4949
_pd_proc_ls_prof_echi2           4.5819

#  Items related to LS refinement

_refine_ls_R_I_factor            4.4563
_refine_ls_number_reflns         1139
_refine_ls_number_parameters     96
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.03

# 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        4.2443
_pd_proc_2theta_range_max        163.8935
_pd_proc_2theta_range_inc        0.050015
_pd_proc_wavelength              1.622000

_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
_atom_site_type_symbol
Ta1 0.24561(18) 0.09570(14) 0.2555(3) 0.0043(4) 1.00000 Uiso Ta
Ta2 0.00000 0.3463(2) 0.25000 0.0039(6) 1.00000 Uiso Ta
Ta3 0.00000 0.00000 0.00000 0.0037(5) 1.00000 Uiso Ta
P1 0.4993(7) 0.2096(4) 0.0596(4) 0.0071(8) 1.00000 Uiso P
O1 0.0569(6) 0.3343(5) 0.0677(5) 0.0155(11) 1.00000 Uiso O
O2 0.3817(5) 0.1371(5) 0.4061(5) 0.0132(11) 1.00000 Uiso O
O3 0.3582(7) 0.5064(5) 0.1271(5) 0.0161(11) 1.00000 Uiso O
O4 0.0475(6) 0.1645(5) 0.5497(5) 0.0133(11) 1.00000 Uiso O
O5 0.1443(6) 0.2342(4) 0.2879(4) 0.0103(10) 1.00000 Uiso O
O6 0.1379(6) 0.0567(5) 0.1161(5) 0.0186(12) 1.00000 Uiso O
O7 0.3787(6) 0.2023(5) 0.1537(5) 0.0167(14) 1.00000 Uiso O
O8 0.1368(7) 0.4655(5) 0.2824(4) 0.0172(13) 1.00000 Uiso O
Li1 0.245(2) 0.357(2) 0.140(2) 0.021(5) 0.72(3) Uiso Li
Li2 0.112(8) 0.387(7) 0.400(7) 0.021(5) 0.21(3) Uiso Li
Li3 0.50000 0.00000 0.00000 0.021(5) 0.14(4) Uiso Li

# 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ta1 O2 2.137(6) 1_555 ?
Ta1 O3 1.912(6) 6_545 ?
Ta1 O5 1.908(5) 1_555 ?
Ta1 O6 1.876(6) 1_555 ?
Ta1 O7 2.091(6) 1_555 ?
Ta1 O8 1.930(6) 6_545 ?
Ta2 O1 2.032(5) 1_555 ?
Ta2 O1 2.032(5) 2_555 ?
Ta2 O5 1.950(5) 1_555 ?
Ta2 O5 1.950(5) 2_555 ?
Ta2 O8 1.943(6) 1_555 ?
Ta2 O8 1.943(6) 2_555 ?
Ta3 O3 1.938(6) 5_445 ?
Ta3 O3 1.938(6) 7_555 ?
Ta3 O4 2.024(6) 2_555 ?
Ta3 O4 2.024(6) 4_554 ?
Ta3 O6 1.940(6) 1_555 ?
Ta3 O6 1.940(6) 3_555 ?
P1 O1 1.552(7) 7_555 ?
P1 O2 1.473(8) 2_655 ?
P1 O4 1.530(8) 8_554 ?
P1 O7 1.547(8) 1_555 ?
Li1 O1 2.00(2) 1_555 ?
Li1 O3 2.05(2) 1_555 ?
Li1 O5 2.34(2) 1_555 ?
Li1 O7 2.21(2) 1_555 ?
Li1 O8 2.23(2) 1_555 ?
Li2 O1 1.78(8) 2_555 ?
Li2 O2 2.09(8) 7_556 ?
Li2 O5 2.15(8) 1_555 ?
Li2 O8 1.57(8) 1_555 ?
Li3 O1 2.117(6) 5_545 ?
Li3 O1 2.117(6) 7_555 ?
Li3 O2 2.198(5) 2_655 ?
Li3 O2 2.198(5) 4_554 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ta1 O3 87.2(4) 1_555 6_545 ?
O2 Ta1 O5 89.7(4) 1_555 1_555 ?
O2 Ta1 O6 175.7(5) 1_555 1_555 ?
O2 Ta1 O7 83.0(4) 1_555 1_555 ?
O2 Ta1 O8 88.1(4) 1_555 6_545 ?
O3 Ta1 O5 93.4(4) 6_545 1_555 ?
O3 Ta1 O6 95.7(4) 6_545 1_555 ?
O3 Ta1 O7 170.2(5) 6_545 1_555 ?
O3 Ta1 O8 91.8(5) 6_545 6_545 ?
O5 Ta1 O6 93.3(4) 1_555 1_555 ?
O5 Ta1 O7 85.5(4) 1_555 1_555 ?
O5 Ta1 O8 174.2(5) 1_555 6_545 ?
O6 Ta1 O7 94.1(4) 1_555 1_555 ?
O6 Ta1 O8 88.6(4) 1_555 6_545 ?
O7 Ta1 O8 89.0(4) 1_555 6_545 ?
O1 Ta2 O1 172.2(5) 1_555 2_555 ?
O1 Ta2 O5 87.6(4) 1_555 1_555 ?
O1 Ta2 O5 87.2(4) 1_555 2_555 ?
O1 Ta2 O8 91.9(4) 1_555 1_555 ?
O1 Ta2 O8 93.6(4) 1_555 2_555 ?
O1 Ta2 O5 87.2(4) 2_555 1_555 ?
O1 Ta2 O5 87.6(4) 2_555 2_555 ?
O1 Ta2 O8 93.6(4) 2_555 1_555 ?
O1 Ta2 O8 91.9(4) 2_555 2_555 ?
O5 Ta2 O5 96.9(4) 1_555 2_555 ?
O5 Ta2 O8 86.6(4) 1_555 1_555 ?
O5 Ta2 O8 176.3(5) 1_555 2_555 ?
O5 Ta2 O8 176.3(5) 2_555 1_555 ?
O5 Ta2 O8 86.6(4) 2_555 2_555 ?
O8 Ta2 O8 89.9(5) 1_555 2_555 ?
O3 Ta3 O3 180.0(6) 5_445 7_555 ?
O3 Ta3 O4 89.2(4) 5_445 2_555 ?
O3 Ta3 O4 90.8(4) 5_445 4_554 ?
O3 Ta3 O6 91.7(5) 5_445 1_555 ?
O3 Ta3 O6 88.3(4) 5_445 3_555 ?
O3 Ta3 O4 90.8(4) 7_555 2_555 ?
O3 Ta3 O4 89.2(4) 7_555 4_554 ?
O3 Ta3 O6 88.3(4) 7_555 1_555 ?
O3 Ta3 O6 91.7(5) 7_555 3_555 ?
O4 Ta3 O4 180.0(5) 2_555 4_554 ?
O4 Ta3 O6 90.5(4) 2_555 1_555 ?
O4 Ta3 O6 89.5(4) 2_555 3_555 ?
O4 Ta3 O6 89.5(4) 4_554 1_555 ?
O4 Ta3 O6 90.5(4) 4_554 3_555 ?
O6 Ta3 O6 180.0(5) 1_555 3_555 ?
O1 P1 O2 108.0(6) 7_555 2_655 ?
O1 P1 O4 110.9(6) 7_555 8_554 ?
O1 P1 O7 106.7(6) 7_555 1_555 ?
O2 P1 O4 108.4(7) 2_655 8_554 ?
O2 P1 O7 113.7(6) 2_655 1_555 ?
O4 P1 O7 109.2(6) 8_554 1_555 ?
O1 Li1 O3 125.0(10) 1_555 1_555 ?
O1 Li1 O5 78.5(8) 1_555 1_555 ?
O1 Li1 O7 117.1(9) 1_555 1_555 ?
O1 Li1 O8 84.7(9) 1_555 1_555 ?
O3 Li1 O5 141.2(9) 1_555 1_555 ?
O3 Li1 O7 111.6(9) 1_555 1_555 ?
O3 Li1 O8 80.1(9) 1_555 1_555 ?
O5 Li1 O7 73.3(8) 1_555 1_555 ?
O5 Li1 O8 71.4(8) 1_555 1_555 ?
O7 Li1 O8 133.1(9) 1_555 1_555 ?
O1 Li2 O2 78(3) 2_555 7_556 ?
O1 Li2 O5 88(3) 2_555 1_555 ?
O1 Li2 O8 120(4) 2_555 1_555 ?
O2 Li2 O5 116(3) 7_556 1_555 ?
O2 Li2 O8 150(4) 7_556 1_555 ?
O5 Li2 O8 90(4) 1_555 1_555 ?
O1 Li3 O1 180.0(5) 5_545 7_555 ?
O1 Li3 O2 110.9(4) 5_545 2_655 ?
O1 Li3 O2 69.1(3) 5_545 4_554 ?
O1 Li3 O2 69.1(3) 7_555 2_655 ?
O1 Li3 O2 110.9(4) 7_555 4_554 ?
O2 Li3 O2 180.0(4) 2_655 4_554 ?
