# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_2024060502_b
_database_code_depnum_ccdc_archive 'CCDC 2374242'
loop_
_audit_author_name
_audit_author_address
'Tinghui Zhang'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2024-07-28 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'O6.50 Pb2 Te0.50 Ti1.50'
_chemical_formula_weight         654.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           216
_space_group_name_H-M_alt        'F -4 3 m'
_space_group_name_Hall           'F -4 2 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'
'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'
'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, 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, 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'
'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'
'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+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'
'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, 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, 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'
'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'
'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, 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'
'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, 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, 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'
'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'
'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'

_cell_length_a                   10.3488(2)
_cell_length_b                   10.3488(2)
_cell_length_c                   10.3488(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1108.33(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2095
_cell_measurement_theta_min      3.41
_cell_measurement_theta_max      27.35

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    7.839
_exptl_crystal_F_000             2200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    65.239
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4311
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.410
_diffrn_reflns_theta_max         27.432
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             167
_reflns_number_gt                166
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+4.7137P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00066(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.20(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         167
_refine_ls_number_parameters     18
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0190
_refine_ls_wR_factor_ref         0.0501
_refine_ls_wR_factor_gt          0.0496
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb -0.37262(12) -0.37262(12) 1.62738(12) 0.0191(4) Uani 1 6 d S T P . .
Te1 Te 0.1250(3) -0.1250(3) 1.8750(3) 0.0057(7) Uani 0.25 6 d S T P . .
Ti1 Ti 0.1250(3) -0.1250(3) 1.8750(3) 0.0057(7) Uani 0.75 6 d S T P . .
O1 O -0.500000 -0.500000 1.500000 0.017(4) Uani 1 24 d S T P . .
O2 O 0.250000 -0.4397(7) 1.750000 0.0078(12) Uani 1 4 d S TU P . .
O3 O 0.1932(7) 0.000000 2.000000 0.0067(12) Uani 1 4 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Pb1 O1 2.283(2) . ?
Pb1 O3 2.631(5) 82_427 ?
Pb1 O3 2.631(5) 54_256 ?
Pb1 O3 2.631(5) 26_544 ?
Pb1 O2 2.644(6) 10_437 ?
Pb1 O2 2.644(6) 2_545 ?
Pb1 O2 2.644(6) 6_356 ?
Pb1 Pb1 3.589(4) 74_445 ?
Pb1 Pb1 3.589(4) 28_548 ?
Pb1 Pb1 3.589(4) 51_458 ?
Te1 O2 1.948(5) 57_536 ?
Te1 O2 1.948(4) 54_356 ?
Te1 O2 1.948(5) 74_545 ?
Te1 O3 1.961(4) 10_537 ?
Te1 O3 1.961(4) 6_357 ?
Te1 O3 1.961(4) . ?

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
O1 Pb1 O3 80.15(13) . 82_427 ?
O1 Pb1 O3 80.15(13) . 54_256 ?
O3 Pb1 O3 117.14(7) 82_427 54_256 ?
O1 Pb1 O3 80.15(13) . 26_544 ?
O3 Pb1 O3 117.14(7) 82_427 26_544 ?
O3 Pb1 O3 117.14(7) 54_256 26_544 ?
O1 Pb1 O2 97.48(12) . 10_437 ?
O3 Pb1 O2 62.21(4) 82_427 10_437 ?
O3 Pb1 O2 62.21(4) 54_256 10_437 ?
O3 Pb1 O2 177.6(2) 26_544 10_437 ?
O1 Pb1 O2 97.48(12) . 2_545 ?
O3 Pb1 O2 62.21(4) 82_427 2_545 ?
O3 Pb1 O2 177.6(2) 54_256 2_545 ?
O3 Pb1 O2 62.21(4) 26_544 2_545 ?
O2 Pb1 O2 118.33(5) 10_437 2_545 ?
O1 Pb1 O2 97.48(12) . 6_356 ?
O3 Pb1 O2 177.6(2) 82_427 6_356 ?
O3 Pb1 O2 62.21(4) 54_256 6_356 ?
O3 Pb1 O2 62.21(4) 26_544 6_356 ?
O2 Pb1 O2 118.33(5) 10_437 6_356 ?
O2 Pb1 O2 118.33(5) 2_545 6_356 ?
O1 Pb1 Pb1 144.7 . 74_445 ?
O3 Pb1 Pb1 135.12(13) 82_427 74_445 ?
O3 Pb1 Pb1 81.68(11) 54_256 74_445 ?
O3 Pb1 Pb1 81.68(11) 26_544 74_445 ?
O2 Pb1 Pb1 100.37(10) 10_437 74_445 ?
O2 Pb1 Pb1 100.37(10) 2_545 74_445 ?
O2 Pb1 Pb1 47.26(12) 6_356 74_445 ?
O1 Pb1 Pb1 144.7 . 28_548 ?
O3 Pb1 Pb1 81.68(11) 82_427 28_548 ?
O3 Pb1 Pb1 81.68(11) 54_256 28_548 ?
O3 Pb1 Pb1 135.12(13) 26_544 28_548 ?
O2 Pb1 Pb1 47.26(12) 10_437 28_548 ?
O2 Pb1 Pb1 100.37(10) 2_545 28_548 ?
O2 Pb1 Pb1 100.37(10) 6_356 28_548 ?
Pb1 Pb1 Pb1 60.0 74_445 28_548 ?
O1 Pb1 Pb1 144.7 . 51_458 ?
O3 Pb1 Pb1 81.68(11) 82_427 51_458 ?
O3 Pb1 Pb1 135.12(13) 54_256 51_458 ?
O3 Pb1 Pb1 81.68(11) 26_544 51_458 ?
O2 Pb1 Pb1 100.37(10) 10_437 51_458 ?
O2 Pb1 Pb1 47.26(12) 2_545 51_458 ?
O2 Pb1 Pb1 100.37(10) 6_356 51_458 ?
Pb1 Pb1 Pb1 60.0 74_445 51_458 ?
Pb1 Pb1 Pb1 60.0 28_548 51_458 ?
O2 Te1 O2 90.9(3) 57_536 54_356 ?
O2 Te1 O2 90.9(3) 57_536 74_545 ?
O2 Te1 O2 90.9(3) 54_356 74_545 ?
O2 Te1 O3 88.41(18) 57_536 10_537 ?
O2 Te1 O3 179.0(4) 54_356 10_537 ?
O2 Te1 O3 88.41(18) 74_545 10_537 ?
O2 Te1 O3 88.41(18) 57_536 6_357 ?
O2 Te1 O3 88.41(18) 54_356 6_357 ?
O2 Te1 O3 179.0(4) 74_545 6_357 ?
O3 Te1 O3 92.3(4) 10_537 6_357 ?
O2 Te1 O3 179.0(4) 57_536 . ?
O2 Te1 O3 88.41(18) 54_356 . ?
O2 Te1 O3 88.41(18) 74_545 . ?
O3 Te1 O3 92.3(4) 10_537 . ?
O3 Te1 O3 92.3(4) 6_357 . ?
Pb1 O1 Pb1 109.5 4_548 3_458 ?
Pb1 O1 Pb1 109.471(1) 4_548 2_445 ?
Pb1 O1 Pb1 109.5 3_458 2_445 ?
Pb1 O1 Pb1 109.5 4_548 . ?
Pb1 O1 Pb1 109.471(1) 3_458 . ?
Pb1 O1 Pb1 109.471(1) 2_445 . ?
Te1 O2 Te1 139.8(5) 74_545 28_548 ?
Te1 O2 Pb1 104.61(15) 74_545 52_548 ?
Te1 O2 Pb1 104.61(15) 28_548 52_548 ?
Te1 O2 Pb1 104.61(15) 74_545 2_545 ?
Te1 O2 Pb1 104.61(15) 28_548 2_545 ?
Pb1 O2 Pb1 85.5(2) 52_548 2_545 ?
Te1 O3 Te1 137.8(5) 4_559 . ?
Te1 O3 Pb1 104.72(14) 4_559 26_545 ?
Te1 O3 Pb1 104.72(14) . 26_545 ?
Te1 O3 Pb1 104.72(14) 4_559 27_558 ?
Te1 O3 Pb1 104.72(14) . 27_558 ?
Pb1 O3 Pb1 90.2(3) 26_545 27_558 ?

_refine_diff_density_max         1.005
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.389



