# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_K2Ag3Sb3S7
_database_code_depnum_ccdc_archive 'CCDC 2105044'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2021-08-24 deposited with the CCDC.	2021-10-14 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            'Ag3 K2 S7 Sb3'
_chemical_formula_weight         991.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

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

_cell_length_a                   24.836(8)
_cell_length_b                   9.049(3)
_cell_length_c                   6.760(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1519.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3665
_cell_measurement_theta_min      1.6399
_cell_measurement_theta_max      36.3266

_exptl_crystal_description       need-like
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.335
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1400
_exptl_crystal_size_mid          0.0600
_exptl_crystal_size_min          0.0400
_exptl_absorpt_coefficient_mu    10.522
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6565
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            5279
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.281
_diffrn_reflns_theta_max         24.982
_diffrn_reflns_theta_full        24.982
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1324
_reflns_number_gt                1314
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.825
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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)+(0.0248P)²+22.9057P] 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       0.00146(12)
_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   0.22(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1324
_refine_ls_number_parameters     83
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0653
_refine_ls_wR_factor_gt          0.0651
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.141
_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
K K 0.29267(11) 0.3106(3) 0.1851(5) 0.0291(6) Uani 1 1 d . . . . .
Ag1 Ag 0.41019(5) 0.50643(14) 0.1268(2) 0.0469(4) Uani 1 1 d . . . . .
Ag2 Ag 0.5000 0.3204(5) 0.8694(4) 0.0756(10) Uani 0.850(3) 2 d S T P A 1
Ag3 Ag 0.5000 0.175(2) 0.872(2) 0.062(4) Uani 0.150(3) 2 d S T P B 2
Sb1 Sb 0.37234(3) 0.88959(8) 0.18413(12) 0.0168(2) Uani 1 1 d . . . . .
Sb2 Sb 0.5000 0.15662(13) 0.3293(2) 0.0243(3) Uani 1 2 d S T P A .
S1 S 0.31178(12) 1.0054(4) 0.4265(5) 0.0208(6) Uani 1 1 d . . . . .
S2 S 0.32873(12) 0.6529(3) 0.1913(6) 0.0245(7) Uani 1 1 d . . . . .
S3 S 0.42466(12) 0.2301(4) 0.1219(6) 0.0273(8) Uani 1 1 d . . . . .
S4 S 0.5000 0.3786(8) 0.5266(10) 0.0441(16) Uani 1 2 d S T 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
K S2 3.225(4) . ?
K S1 3.243(5) 1_545 ?
K S2 3.336(4) 8_545 ?
K S1 3.385(5) 3_564 ?
K S3 3.385(4) . ?
K Ag1 3.437(3) . ?
K S2 3.472(5) 3_564 ?
K S1 3.536(4) 8_545 ?
K S1 3.544(4) 6_564 ?
K S2 3.552(5) 3_565 ?
K K 4.137(3) 6 ?
K K 4.137(3) 6_554 ?
Ag1 S2 2.458(3) . ?
Ag1 S3 2.526(3) . ?
Ag1 S4 2.553(3) 2_664 ?
Ag1 Ag2 3.181(3) 2_664 ?
Ag1 Ag2 3.292(3) 1_554 ?
Ag2 S4 2.377(8) . ?
Ag2 S3 2.661(4) 4_656 ?
Ag2 S3 2.661(4) 1_556 ?
Ag2 S4 2.924(8) 2_665 ?
Ag2 Ag1 3.181(3) 3_565 ?
Ag2 Ag1 3.181(3) 2_665 ?
Ag2 Ag1 3.292(3) 4_656 ?
Ag2 Ag1 3.292(3) 1_556 ?
Ag3 S3 2.569(10) 4_656 ?
Ag3 S3 2.569(10) 1_556 ?
Ag3 Sb2 3.02(2) 2_655 ?
Ag3 Sb2 3.096(14) 1_556 ?
Sb1 S2 2.400(3) . ?
Sb1 S1 2.459(3) . ?
Sb1 S1 2.489(3) 3_574 ?
Sb1 K 4.160(3) 8 ?
Sb2 S4 2.411(6) . ?
Sb2 S3 2.431(3) . ?
Sb2 S3 2.431(3) 4_655 ?
Sb2 Ag3 3.02(2) 2_654 ?
Sb2 Ag3 3.096(14) 1_554 ?
S1 Sb1 2.489(3) 3_575 ?
S1 K 3.243(5) 1_565 ?
S1 K 3.385(5) 3_565 ?
S1 K 3.536(4) 8 ?
S1 K 3.544(4) 6_565 ?
S2 K 3.336(4) 8 ?
S2 K 3.472(5) 3_565 ?
S2 K 3.552(5) 3_564 ?
S3 Ag3 2.569(10) 1_554 ?
S3 Ag2 2.661(4) 1_554 ?
S4 Ag1 2.553(3) 2_665 ?
S4 Ag1 2.553(3) 3_565 ?
S4 Ag2 2.924(8) 2_664 ?

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
S2 K S1 140.43(14) . 1_545 ?
S2 K S2 131.43(10) . 8_545 ?
S1 K S2 76.21(10) 1_545 8_545 ?
S2 K S1 141.19(14) . 3_564 ?
S1 K S1 61.30(5) 1_545 3_564 ?
S2 K S1 76.81(9) 8_545 3_564 ?
S2 K S3 86.53(10) . . ?
S1 K S3 74.84(10) 1_545 . ?
S2 K S3 141.70(11) 8_545 . ?
S1 K S3 67.49(9) 3_564 . ?
S2 K Ag1 43.15(7) . . ?
S1 K Ag1 111.87(10) 1_545 . ?
S2 K Ag1 171.67(13) 8_545 . ?
S1 K Ag1 104.90(10) 3_564 . ?
S3 K Ag1 43.46(7) . . ?
S2 K S2 81.35(10) . 3_564 ?
S1 K S2 121.80(11) 1_545 3_564 ?
S2 K S2 106.61(13) 8_545 3_564 ?
S1 K S2 63.11(9) 3_564 3_564 ?
S3 K S2 69.47(11) . 3_564 ?
Ag1 K S2 67.77(8) . 3_564 ?
S2 K S1 73.67(10) . 8_545 ?
S1 K S1 107.44(13) 1_545 8_545 ?
S2 K S1 62.89(9) 8_545 8_545 ?
S1 K S1 139.68(9) 3_564 8_545 ?
S3 K S1 151.18(13) . 8_545 ?
Ag1 K S1 114.77(10) . 8_545 ?
S2 K S1 125.85(11) 3_564 8_545 ?
S2 K S1 76.02(11) . 6_564 ?
S1 K S1 139.07(9) 1_545 6_564 ?
S2 K S1 62.97(10) 8_545 6_564 ?
S1 K S1 104.18(12) 3_564 6_564 ?
S3 K S1 138.40(14) . 6_564 ?
Ag1 K S1 108.84(10) . 6_564 ?
S2 K S1 70.73(10) 3_564 6_564 ?
S1 K S1 57.06(6) 8_545 6_564 ?
S2 K S2 80.11(11) . 3_565 ?
S1 K S2 63.73(10) 1_545 3_565 ?
S2 K S2 104.80(13) 8_545 3_565 ?
S1 K S2 122.72(11) 3_564 3_565 ?
S3 K S2 84.12(11) . 3_565 ?
Ag1 K S2 81.29(9) . 3_565 ?
S2 K S2 148.46(13) 3_564 3_565 ?
S1 K S2 72.19(10) 8_545 3_565 ?
S1 K S2 128.03(11) 6_564 3_565 ?
S2 K K 112.73(11) . 6 ?
S1 K K 55.81(9) 1_545 6 ?
S2 K K 54.08(11) 8_545 6 ?
S1 K K 105.64(12) 3_564 6 ?
S3 K K 122.83(12) . 6 ?
Ag1 K K 131.71(9) . 6 ?
S2 K K 160.52(12) 3_564 6 ?
S1 K K 51.63(9) 8_545 6 ?
S1 K K 98.77(12) 6_564 6 ?
S2 K K 50.72(6) 3_565 6 ?
S2 K K 114.05(12) . 6_554 ?
S1 K K 105.09(12) 1_545 6_554 ?
S2 K K 55.52(11) 8_545 6_554 ?
S1 K K 54.98(8) 3_564 6_554 ?
S3 K K 109.63(11) . 6_554 ?
Ag1 K K 118.56(9) . 6_554 ?
S2 K K 51.09(6) 3_564 6_554 ?
S1 K K 97.66(12) 8_545 6_554 ?
S1 K K 49.20(9) 6_564 6_554 ?
S2 K K 160.15(11) 3_565 6_554 ?
K K K 109.55(12) 6 6_554 ?
S2 Ag1 S3 130.79(11) . . ?
S2 Ag1 S4 123.12(17) . 2_664 ?
S3 Ag1 S4 106.00(17) . 2_664 ?
S2 Ag1 Ag2 102.71(10) . 2_664 ?
S3 Ag1 Ag2 113.24(11) . 2_664 ?
S4 Ag1 Ag2 47.42(17) 2_664 2_664 ?
S2 Ag1 Ag2 158.03(12) . 1_554 ?
S3 Ag1 Ag2 52.44(10) . 1_554 ?
S4 Ag1 Ag2 58.41(18) 2_664 1_554 ?
Ag2 Ag1 Ag2 92.83(8) 2_664 1_554 ?
S2 Ag1 K 63.81(8) . . ?
S3 Ag1 K 67.17(9) . . ?
S4 Ag1 K 169.28(19) 2_664 . ?
Ag2 Ag1 K 142.20(9) 2_664 . ?
Ag2 Ag1 K 111.86(9) 1_554 . ?
S4 Ag2 S3 133.89(10) . 4_656 ?
S4 Ag2 S3 133.89(10) . 1_556 ?
S3 Ag2 S3 89.37(17) 4_656 1_556 ?
S4 Ag2 S4 98.5(2) . 2_665 ?
S3 Ag2 S4 93.05(14) 4_656 2_665 ?
S3 Ag2 S4 93.05(14) 1_556 2_665 ?
S4 Ag2 Ag1 52.27(9) . 3_565 ?
S3 Ag2 Ag1 167.13(17) 4_656 3_565 ?
S3 Ag2 Ag1 89.36(8) 1_556 3_565 ?
S4 Ag2 Ag1 74.24(13) 2_665 3_565 ?
S4 Ag2 Ag1 52.27(9) . 2_665 ?
S3 Ag2 Ag1 89.36(8) 4_656 2_665 ?
S3 Ag2 Ag1 167.13(17) 1_556 2_665 ?
S4 Ag2 Ag1 74.24(13) 2_665 2_665 ?
Ag1 Ag2 Ag1 89.03(10) 3_565 2_665 ?
S4 Ag2 Ag1 113.70(15) . 4_656 ?
S3 Ag2 Ag1 48.83(8) 4_656 4_656 ?
S3 Ag2 Ag1 107.14(12) 1_556 4_656 ?
S4 Ag2 Ag1 48.05(7) 2_665 4_656 ?
Ag1 Ag2 Ag1 119.71(13) 3_565 4_656 ?
Ag1 Ag2 Ag1 62.96(5) 2_665 4_656 ?
S4 Ag2 Ag1 113.70(15) . 1_556 ?
S3 Ag2 Ag1 107.14(12) 4_656 1_556 ?
S3 Ag2 Ag1 48.83(8) 1_556 1_556 ?
S4 Ag2 Ag1 48.05(7) 2_665 1_556 ?
Ag1 Ag2 Ag1 62.96(5) 3_565 1_556 ?
Ag1 Ag2 Ag1 119.71(13) 2_665 1_556 ?
Ag1 Ag2 Ag1 85.32(10) 4_656 1_556 ?
S3 Ag3 S3 93.5(5) 4_656 1_556 ?
S3 Ag3 Sb2 104.8(5) 4_656 2_655 ?
S3 Ag3 Sb2 104.8(5) 1_556 2_655 ?
S3 Ag3 Sb2 49.8(2) 4_656 1_556 ?
S3 Ag3 Sb2 49.8(2) 1_556 1_556 ?
Sb2 Ag3 Sb2 92.4(5) 2_655 1_556 ?
S2 Sb1 S1 95.21(12) . . ?
S2 Sb1 S1 94.71(12) . 3_574 ?
S1 Sb1 S1 86.21(8) . 3_574 ?
S2 Sb1 K 53.29(8) . 8 ?
S1 Sb1 K 57.96(9) . 8 ?
S1 Sb1 K 58.10(9) 3_574 8 ?
S4 Sb2 S3 95.23(15) . . ?
S4 Sb2 S3 95.23(15) . 4_655 ?
S3 Sb2 S3 100.65(18) . 4_655 ?
S4 Sb2 Ag3 140.9(3) . 2_654 ?
S3 Sb2 Ag3 109.12(17) . 2_654 ?
S3 Sb2 Ag3 109.12(17) 4_655 2_654 ?
S4 Sb2 Ag3 120.5(4) . 1_554 ?
S3 Sb2 Ag3 53.78(14) . 1_554 ?
S3 Sb2 Ag3 53.78(14) 4_655 1_554 ?
Ag3 Sb2 Ag3 98.6(4) 2_654 1_554 ?
Sb1 S1 Sb1 105.03(11) . 3_575 ?
Sb1 S1 K 96.73(12) . 1_565 ?
Sb1 S1 K 96.62(13) 3_575 1_565 ?
Sb1 S1 K 94.00(13) . 3_565 ?
Sb1 S1 K 92.64(11) 3_575 3_565 ?
K S1 K 163.50(14) 1_565 3_565 ?
Sb1 S1 K 85.91(11) . 8 ?
Sb1 S1 K 163.04(14) 3_575 8 ?
K S1 K 94.87(11) 1_565 8 ?
K S1 K 73.40(8) 3_565 8 ?
Sb1 S1 K 167.64(14) . 6_565 ?
Sb1 S1 K 85.29(11) 3_575 6_565 ?
K S1 K 74.98(9) 1_565 6_565 ?
K S1 K 92.27(10) 3_565 6_565 ?
K S1 K 85.69(10) 8 6_565 ?
Sb1 S2 Ag1 96.10(11) . . ?
Sb1 S2 K 169.13(13) . . ?
Ag1 S2 K 73.03(9) . . ?
Sb1 S2 K 91.49(10) . 8 ?
Ag1 S2 K 166.52(16) . 8 ?
K S2 K 99.19(9) . 8 ?
Sb1 S2 K 92.92(11) . 3_565 ?
Ag1 S2 K 115.73(14) . 3_565 ?
K S2 K 91.84(12) . 3_565 ?
K S2 K 74.83(9) 8 3_565 ?
Sb1 S2 K 90.66(11) . 3_564 ?
Ag1 S2 K 94.98(12) . 3_564 ?
K S2 K 90.38(12) . 3_564 ?
K S2 K 73.76(9) 8 3_564 ?
K S2 K 148.46(13) 3_565 3_564 ?
Sb2 S3 Ag1 111.88(13) . . ?
Sb2 S3 Ag3 76.5(3) . 1_554 ?
Ag1 S3 Ag3 107.7(5) . 1_554 ?
Sb2 S3 Ag2 84.99(11) . 1_554 ?
Ag1 S3 Ag2 78.73(13) . 1_554 ?
Sb2 S3 K 137.00(16) . . ?
Ag1 S3 K 69.37(9) . . ?
Ag3 S3 K 146.1(3) 1_554 . ?
Ag2 S3 K 134.10(15) 1_554 . ?
Ag2 S4 Sb2 110.8(3) . . ?
Ag2 S4 Ag1 80.30(16) . 2_665 ?
Sb2 S4 Ag1 119.10(12) . 2_665 ?
Ag2 S4 Ag1 80.30(16) . 3_565 ?
Sb2 S4 Ag1 119.10(12) . 3_565 ?
Ag1 S4 Ag1 121.8(2) 2_665 3_565 ?
Ag2 S4 Ag2 124.1(2) . 2_664 ?
Sb2 S4 Ag2 125.1(3) . 2_664 ?
Ag1 S4 Ag2 73.54(17) 2_665 2_664 ?
Ag1 S4 Ag2 73.54(17) 3_565 2_664 ?


_refine_diff_density_max         1.242
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.196

