# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_Ba2Si2SnO7S
_database_code_depnum_ccdc_archive 'CCDC 2155594'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2022-03-01 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba2 O7 S Si2 Sn'
_chemical_formula_weight         593.61

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           100
_space_group_name_H-M_alt        'P 4 b m'
_space_group_name_Hall           'P 4 -2ab'

_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'
'-y, x, z'
'y, -x, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   8.5915(3)
_cell_length_b                   8.5915(3)
_cell_length_c                   5.4835(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     404.76(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5012
_cell_measurement_theta_min      3.35
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.871
_exptl_crystal_F_000             524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_absorpt_coefficient_mu    13.237
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8405
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2904
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.353
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             504
_reflns_number_gt                504
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.994

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0145P)²+0.8939P] 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-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0112(14)
_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   0.06(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         504
_refine_ls_number_parameters     40
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0142
_refine_ls_R_factor_gt           0.0142
_refine_ls_wR_factor_ref         0.0360
_refine_ls_wR_factor_gt          0.0360
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.005
_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
Ba Ba 0.32840(3) 0.82840(3) 0.12052(11) 0.00531(18) Uani 1 2 d S T P . .
Sn Sn 0.0000 0.0000 0.57697(12) 0.0063(2) Uani 1 4 d S T P . .
Si Si 0.87354(15) 0.37354(15) 0.6044(5) 0.0059(4) Uani 1 2 d S T P . .
S S 0.0000 0.0000 0.0000(5) 0.0071(5) Uani 1 4 d S T P . .
O1 O 0.8742(5) 0.3742(5) 0.8956(11) 0.0059(10) Uani 1 2 d S T P . .
O2 O 0.5000 0.0000 0.4901(16) 0.0186(19) Uani 1 4 d S T P . .
O3 O 0.7880(5) 0.9223(6) 0.4693(9) 0.0223(11) Uani 1 1 d . . . . .


_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
Ba O1 2.753(6) 2_664 ?
Ba O1 2.865(4) 4_574 ?
Ba O1 2.865(4) 3_654 ?
Ba O3 2.901(5) 5_465 ?
Ba O3 2.901(5) 3_655 ?
Ba O2 2.908(6) 1_565 ?
Ba O3 3.041(5) 7_665 ?
Ba O3 3.041(5) 2_675 ?
Ba S 3.2513(6) 5 ?
Ba S 3.2513(6) 1_565 ?
Ba Si 3.614(2) 2_665 ?
Ba Si 3.708(2) 3_655 ?
Sn O3 2.028(5) 1_445 ?
Sn O3 2.028(5) 2_665 ?
Sn O3 2.028(5) 3_645 ?
Sn O3 2.028(5) 4_465 ?
Sn S 2.320(3) 1_556 ?
Sn Ba 4.0496(6) 4_455 ?
Sn Ba 4.0496(6) 2_565 ?
Sn Ba 4.0496(6) 3_655 ?
Sn Ba 4.0496(6) 1_545 ?
Si O1 1.597(6) . ?
Si O3 1.628(5) 6_645 ?
Si O3 1.628(5) 4_565 ?
Si O2 1.659(4) 3_655 ?
Si Ba 3.614(2) 2_665 ?
Si Ba 3.708(2) 3_755 ?
Si Ba 3.708(2) 4_565 ?
Si Ba 3.746(2) 2_666 ?
Si Ba 3.836(2) 3_756 ?
Si Ba 3.836(2) 4_566 ?
S Sn 2.320(3) 1_554 ?
S Ba 3.2513(6) 3_655 ?
S Ba 3.2513(6) 4_455 ?
S Ba 3.2513(6) 1_545 ?
S Ba 3.2513(6) 2_565 ?
O1 Ba 2.753(6) 2_666 ?
O1 Ba 2.865(4) 4_566 ?
O1 Ba 2.865(4) 3_756 ?
O2 Si 1.659(4) 4_565 ?
O2 Si 1.659(4) 3_645 ?
O2 Ba 2.908(6) 1_545 ?
O2 Ba 2.908(6) 2_665 ?
O3 Si 1.628(5) 3_655 ?
O3 Sn 2.028(5) 1_665 ?
O3 Ba 2.901(5) 4_565 ?
O3 Ba 3.041(5) 2_675 ?

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 Ba O1 117.25(18) 2_664 4_574 ?
O1 Ba O1 117.25(18) 2_664 3_654 ?
O1 Ba O1 64.5(2) 4_574 3_654 ?
O1 Ba O3 75.54(15) 2_664 5_465 ?
O1 Ba O3 164.26(15) 4_574 5_465 ?
O1 Ba O3 119.50(14) 3_654 5_465 ?
O1 Ba O3 75.54(15) 2_664 3_655 ?
O1 Ba O3 119.50(14) 4_574 3_655 ?
O1 Ba O3 164.26(15) 3_654 3_655 ?
O3 Ba O3 52.26(18) 5_465 3_655 ?
O1 Ba O2 162.43(16) 2_664 1_565 ?
O1 Ba O2 77.19(14) 4_574 1_565 ?
O1 Ba O2 77.19(15) 3_654 1_565 ?
O3 Ba O2 88.72(15) 5_465 1_565 ?
O3 Ba O2 88.72(15) 3_655 1_565 ?
O1 Ba O3 121.28(10) 2_664 7_665 ?
O1 Ba O3 117.87(12) 4_574 7_665 ?
O1 Ba O3 71.79(16) 3_654 7_665 ?
O3 Ba O3 54.93(16) 5_465 7_665 ?
O3 Ba O3 93.96(13) 3_655 7_665 ?
O2 Ba O3 51.04(9) 1_565 7_665 ?
O1 Ba O3 121.28(10) 2_664 2_675 ?
O1 Ba O3 71.79(16) 4_574 2_675 ?
O1 Ba O3 117.87(12) 3_654 2_675 ?
O3 Ba O3 93.96(13) 5_465 2_675 ?
O3 Ba O3 54.93(16) 3_655 2_675 ?
O2 Ba O3 51.04(10) 1_565 2_675 ?
O3 Ba O3 93.89(17) 7_665 2_675 ?
O1 Ba S 69.33(2) 2_664 5 ?
O1 Ba S 128.64(12) 4_574 5 ?
O1 Ba S 68.10(9) 3_654 5 ?
O3 Ba S 62.87(11) 5_465 5 ?
O3 Ba S 111.52(10) 3_655 5 ?
O2 Ba S 110.60(4) 1_565 5 ?
O3 Ba S 61.51(10) 7_665 5 ?
O3 Ba S 152.66(10) 2_675 5 ?
O1 Ba S 69.33(2) 2_664 1_565 ?
O1 Ba S 68.10(9) 4_574 1_565 ?
O1 Ba S 128.64(12) 3_654 1_565 ?
O3 Ba S 111.52(10) 5_465 1_565 ?
O3 Ba S 62.87(11) 3_655 1_565 ?
O2 Ba S 110.60(4) 1_565 1_565 ?
O3 Ba S 152.66(10) 7_665 1_565 ?
O3 Ba S 61.51(10) 2_675 1_565 ?
S Ba S 138.22(6) 5 1_565 ?
O1 Ba Si 73.86(11) 2_664 2_665 ?
O1 Ba Si 144.12(12) 4_574 2_665 ?
O1 Ba Si 144.12(12) 3_654 2_665 ?
O3 Ba Si 26.13(9) 5_465 2_665 ?
O3 Ba Si 26.13(9) 3_655 2_665 ?
O2 Ba Si 88.57(13) 1_565 2_665 ?
O3 Ba Si 73.65(9) 7_665 2_665 ?
O3 Ba Si 73.65(9) 2_675 2_665 ?
S Ba Si 87.15(4) 5 2_665 ?
S Ba Si 87.15(4) 1_565 2_665 ?
O1 Ba Si 145.42(8) 2_664 3_655 ?
O1 Ba Si 96.89(8) 4_574 3_655 ?
O1 Ba Si 71.20(11) 3_654 3_655 ?
O3 Ba Si 71.85(10) 5_465 3_655 ?
O3 Ba Si 93.07(11) 3_655 3_655 ?
O2 Ba Si 25.58(4) 1_565 3_655 ?
O3 Ba Si 25.56(9) 7_665 3_655 ?
O3 Ba Si 72.75(10) 2_675 3_655 ?
S Ba Si 85.59(5) 5 3_655 ?
S Ba Si 134.21(5) 1_565 3_655 ?
Si Ba Si 81.74(5) 2_665 3_655 ?
O3 Sn O3 146.1(3) 1_445 2_665 ?
O3 Sn O3 85.13(8) 1_445 3_645 ?
O3 Sn O3 85.13(8) 2_665 3_645 ?
O3 Sn O3 85.13(8) 1_445 4_465 ?
O3 Sn O3 85.13(8) 2_665 4_465 ?
O3 Sn O3 146.1(3) 3_645 4_465 ?
O3 Sn S 106.94(13) 1_445 1_556 ?
O3 Sn S 106.94(13) 2_665 1_556 ?
O3 Sn S 106.94(13) 3_645 1_556 ?
O3 Sn S 106.94(13) 4_465 1_556 ?
O3 Sn Ba 42.57(13) 1_445 4_455 ?
O3 Sn Ba 112.11(15) 2_665 4_455 ?
O3 Sn Ba 46.69(15) 3_645 4_455 ?
O3 Sn Ba 109.02(13) 4_465 4_455 ?
S Sn Ba 128.176(11) 1_556 4_455 ?
O3 Sn Ba 46.69(15) 1_445 2_565 ?
O3 Sn Ba 109.02(13) 2_665 2_565 ?
O3 Sn Ba 112.11(15) 3_645 2_565 ?
O3 Sn Ba 42.57(13) 4_465 2_565 ?
S Sn Ba 128.176(10) 1_556 2_565 ?
Ba Sn Ba 67.541(11) 4_455 2_565 ?
O3 Sn Ba 112.11(15) 1_445 3_655 ?
O3 Sn Ba 42.57(13) 2_665 3_655 ?
O3 Sn Ba 109.02(13) 3_645 3_655 ?
O3 Sn Ba 46.69(15) 4_465 3_655 ?
S Sn Ba 128.176(11) 1_556 3_655 ?
Ba Sn Ba 103.65(2) 4_455 3_655 ?
Ba Sn Ba 67.541(11) 2_565 3_655 ?
O3 Sn Ba 109.02(13) 1_445 1_545 ?
O3 Sn Ba 46.69(15) 2_665 1_545 ?
O3 Sn Ba 42.57(13) 3_645 1_545 ?
O3 Sn Ba 112.11(15) 4_465 1_545 ?
S Sn Ba 128.176(11) 1_556 1_545 ?
Ba Sn Ba 67.541(11) 4_455 1_545 ?
Ba Sn Ba 103.65(2) 2_565 1_545 ?
Ba Sn Ba 67.541(11) 3_655 1_545 ?
O1 Si O3 117.2(2) . 6_645 ?
O1 Si O3 117.2(2) . 4_565 ?
O3 Si O3 103.4(4) 6_645 4_565 ?
O1 Si O2 111.9(4) . 3_655 ?
O3 Si O2 102.6(3) 6_645 3_655 ?
O3 Si O2 102.6(3) 4_565 3_655 ?
O1 Si Ba 137.5(2) . 2_665 ?
O3 Si Ba 51.69(18) 6_645 2_665 ?
O3 Si Ba 51.69(18) 4_565 2_665 ?
O2 Si Ba 110.6(3) 3_655 2_665 ?
O1 Si Ba 135.53(14) . 3_755 ?
O3 Si Ba 106.85(18) 6_645 3_755 ?
O3 Si Ba 53.67(18) 4_565 3_755 ?
O2 Si Ba 49.2(2) 3_655 3_755 ?
Ba Si Ba 75.87(5) 2_665 3_755 ?
O1 Si Ba 135.53(14) . 4_565 ?
O3 Si Ba 53.67(18) 6_645 4_565 ?
O3 Si Ba 106.85(18) 4_565 4_565 ?
O2 Si Ba 49.2(2) 3_655 4_565 ?
Ba Si Ba 75.87(5) 2_665 4_565 ?
Ba Si Ba 68.43(4) 3_755 4_565 ?
O1 Si Ba 41.2(2) . 2_666 ?
O3 Si Ba 93.91(18) 6_645 2_666 ?
O3 Si Ba 93.91(18) 4_565 2_666 ?
O2 Si Ba 153.1(3) 3_655 2_666 ?
Ba Si Ba 96.31(4) 2_665 2_666 ?
Ba Si Ba 144.31(2) 3_755 2_666 ?
Ba Si Ba 144.31(2) 4_565 2_666 ?
O1 Si Ba 42.30(13) . 3_756 ?
O3 Si Ba 158.56(18) 6_645 3_756 ?
O3 Si Ba 94.47(17) 4_565 3_756 ?
O2 Si Ba 84.7(2) 3_655 3_756 ?
Ba Si Ba 144.44(3) 2_665 3_756 ?
Ba Si Ba 93.23(3) 3_755 3_756 ?
Ba Si Ba 131.88(5) 4_565 3_756 ?
Ba Si Ba 72.84(4) 2_666 3_756 ?
O1 Si Ba 42.30(13) . 4_566 ?
O3 Si Ba 94.47(17) 6_645 4_566 ?
O3 Si Ba 158.56(18) 4_565 4_566 ?
O2 Si Ba 84.7(2) 3_655 4_566 ?
Ba Si Ba 144.44(3) 2_665 4_566 ?
Ba Si Ba 131.88(5) 3_755 4_566 ?
Ba Si Ba 93.23(3) 4_565 4_566 ?
Ba Si Ba 72.84(4) 2_666 4_566 ?
Ba Si Ba 65.84(4) 3_756 4_566 ?
Sn S Ba 101.73(5) 1_554 3_655 ?
Sn S Ba 101.73(5) 1_554 4_455 ?
Ba S Ba 156.54(10) 3_655 4_455 ?
Sn S Ba 101.73(5) 1_554 1_545 ?
Ba S Ba 87.63(2) 3_655 1_545 ?
Ba S Ba 87.63(2) 4_455 1_545 ?
Sn S Ba 101.73(5) 1_554 2_565 ?
Ba S Ba 87.63(2) 3_655 2_565 ?
Ba S Ba 87.63(2) 4_455 2_565 ?
Ba S Ba 156.54(10) 1_545 2_565 ?
Si O1 Ba 116.3(3) . 2_666 ?
Si O1 Ba 115.7(2) . 4_566 ?
Ba O1 Ba 106.52(16) 2_666 4_566 ?
Si O1 Ba 115.7(2) . 3_756 ?
Ba O1 Ba 106.52(16) 2_666 3_756 ?
Ba O1 Ba 93.41(15) 4_566 3_756 ?
Si O2 Si 135.6(6) 4_565 3_645 ?
Si O2 Ba 105.26(17) 4_565 1_545 ?
Si O2 Ba 105.26(17) 3_645 1_545 ?
Si O2 Ba 105.26(17) 4_565 2_665 ?
Si O2 Ba 105.26(17) 3_645 2_665 ?
Ba O2 Ba 91.6(2) 1_545 2_665 ?
Si O3 Sn 135.9(3) 3_655 1_665 ?
Si O3 Ba 102.2(2) 3_655 4_565 ?
Sn O3 Ba 109.21(18) 1_665 4_565 ?
Si O3 Ba 100.8(2) 3_655 2_675 ?
Sn O3 Ba 104.3(2) 1_665 2_675 ?
Ba O3 Ba 98.50(14) 4_565 2_675 ?

_refine_diff_density_max         0.542
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.149

