# Electronic Supplementary Material (ESI) for Materials Horizons.
# 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_a
_audit_block_doi                 10.25505/fiz.icsd.cc25mkgv
_database_code_depnum_ccdc_archive 'CCDC 2014797'
loop_
_audit_author_name
_audit_author_address
'Dajiang Mei'
;Shanghai University of engineering science
China
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        KYGeS4
_chemical_formula_moiety         'Ge K S4 Y'
_chemical_formula_sum            'Ge K S4 Y'
_chemical_formula_weight         328.84
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ge Ge 0.1547 1.8001 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.428(6)
_cell_length_b                   6.641(6)
_cell_length_c                   8.612(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.07(2)
_cell_angle_gamma                90
_cell_volume                     349.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2072
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.81
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.226
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    3.125
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       lump
_exptl_crystal_F_000             308
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2140
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.017
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_min         2.488
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.830
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                956
_reflns_number_total             969
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.308(9)
_refine_ls_extinction_coef       0.0104(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         969
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0158
_refine_ls_R_factor_gt           0.0152
_refine_ls_restrained_S_all      0.907
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0339
_refine_ls_wR_factor_ref         0.0341
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.692(9)
 0.308(9)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Y1 Y 0.23042(7) 0.48217(7) 0.55148(5) 0.01174(14) Uani 1 1 d . . . . .
Ge1 Ge 0.77893(7) 0.51702(7) 0.67611(5) 0.01061(14) Uani 1 1 d . . . . .
K1 K 0.26569(18) 0.5009(2) 0.06317(12) 0.0300(3) Uani 1 1 d . . . . .
S1 S 0.57710(17) 0.5186(2) 0.83662(13) 0.0177(3) Uani 1 1 d . . . . .
S3 S 1.0282(2) 0.75584(19) 0.72010(15) 0.0131(3) Uani 1 1 d . . . . .
S4 S 0.9861(2) 0.24658(19) 0.70269(15) 0.0126(3) Uani 1 1 d . . . . .
S2 S 0.56673(19) 0.58040(19) 0.42636(14) 0.0138(3) 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
Y1 Ge1 3.360(3) . ?
Y1 Ge1 3.400(3) 1_455 ?
Y1 K1 4.343(4) 1_556 ?
Y1 K1 4.283(4) . ?
Y1 S1 2.768(2) . ?
Y1 S3 2.843(2) 2_646 ?
Y1 S3 2.876(2) 1_455 ?
Y1 S4 2.814(2) 2_656 ?
Y1 S4 2.807(2) 1_455 ?
Y1 S2 2.776(2) . ?
Y1 S2 2.950(3) 2_646 ?
Ge1 Y1 3.400(3) 1_655 ?
Ge1 K1 3.981(3) 2_656 ?
Ge1 K1 3.800(3) 1_656 ?
Ge1 S1 2.1695(18) . ?
Ge1 S3 2.202(2) . ?
Ge1 S4 2.205(2) . ?
Ge1 S2 2.201(2) . ?
K1 Y1 4.343(4) 1_554 ?
K1 Ge1 3.800(3) 1_454 ?
K1 Ge1 3.981(3) 2_646 ?
K1 S1 3.389(4) 2_646 ?
K1 S1 3.201(3) 1_554 ?
K1 S1 3.612(4) 2_656 ?
K1 S3 3.448(3) 2_646 ?
K1 S3 3.336(3) 1_454 ?
K1 S4 3.372(3) 2_656 ?
K1 S4 3.501(3) 1_454 ?
K1 S2 3.170(3) . ?
S1 K1 3.612(4) 2_646 ?
S1 K1 3.201(3) 1_556 ?
S1 K1 3.389(4) 2_656 ?
S3 Y1 2.843(2) 2_656 ?
S3 Y1 2.876(2) 1_655 ?
S3 K1 3.336(3) 1_656 ?
S3 K1 3.448(3) 2_656 ?
S4 Y1 2.807(2) 1_655 ?
S4 Y1 2.814(2) 2_646 ?
S4 K1 3.372(3) 2_646 ?
S4 K1 3.501(3) 1_656 ?
S2 Y1 2.950(3) 2_656 ?

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
Ge1 Y1 Ge1 143.94(5) . 1_455 ?
Ge1 Y1 K1 57.24(3) 1_455 1_556 ?
Ge1 Y1 K1 128.19(3) 1_455 . ?
Ge1 Y1 K1 86.66(4) . . ?
Ge1 Y1 K1 87.40(3) . 1_556 ?
K1 Y1 K1 173.39(4) . 1_556 ?
S1 Y1 Ge1 40.02(4) . . ?
S1 Y1 Ge1 104.19(8) . 1_455 ?
S1 Y1 K1 47.40(6) . 1_556 ?
S1 Y1 K1 126.54(6) . . ?
S1 Y1 S3 151.71(5) . 2_646 ?
S1 Y1 S3 82.10(7) . 1_455 ?
S1 Y1 S4 92.84(8) . 1_455 ?
S1 Y1 S4 134.70(6) . 2_656 ?
S1 Y1 S2 79.29(8) . . ?
S1 Y1 S2 78.66(5) . 2_646 ?
S3 Y1 Ge1 125.95(4) 2_646 . ?
S3 Y1 Ge1 87.54(6) 2_646 1_455 ?
S3 Y1 Ge1 112.90(5) 1_455 . ?
S3 Y1 Ge1 40.00(4) 1_455 1_455 ?
S3 Y1 K1 133.08(5) 2_646 1_556 ?
S3 Y1 K1 130.34(5) 1_455 . ?
S3 Y1 K1 53.35(6) 2_646 . ?
S3 Y1 K1 50.15(4) 1_455 1_556 ?
S3 Y1 S3 120.59(6) 2_646 1_455 ?
S3 Y1 S2 73.08(6) 2_646 2_646 ?
S3 Y1 S2 143.02(5) 1_455 2_646 ?
S4 Y1 Ge1 40.21(4) 1_455 1_455 ?
S4 Y1 Ge1 124.95(5) 1_455 . ?
S4 Y1 Ge1 86.47(6) 2_656 1_455 ?
S4 Y1 Ge1 114.97(4) 2_656 . ?
S4 Y1 K1 132.79(4) 1_455 . ?
S4 Y1 K1 128.96(5) 2_656 1_556 ?
S4 Y1 K1 51.85(5) 2_656 . ?
S4 Y1 K1 53.55(4) 1_455 1_556 ?
S4 Y1 S3 70.62(7) 2_656 2_646 ?
S4 Y1 S3 73.29(7) 1_455 1_455 ?
S4 Y1 S3 79.54(7) 1_455 2_646 ?
S4 Y1 S3 78.84(8) 2_656 1_455 ?
S4 Y1 S4 119.71(6) 1_455 2_656 ?
S4 Y1 S2 76.44(7) 1_455 2_646 ?
S4 Y1 S2 135.78(5) 2_656 2_646 ?
S2 Y1 Ge1 69.06(4) 2_646 . ?
S2 Y1 Ge1 40.65(5) . . ?
S2 Y1 Ge1 161.87(4) . 1_455 ?
S2 Y1 Ge1 116.40(4) 2_646 1_455 ?
S2 Y1 K1 125.82(4) . 1_556 ?
S2 Y1 K1 47.72(4) . . ?
S2 Y1 K1 86.15(3) 2_646 . ?
S2 Y1 K1 94.43(3) 2_646 1_556 ?
S2 Y1 S3 97.59(7) . 2_646 ?
S2 Y1 S3 125.16(6) . 1_455 ?
S2 Y1 S4 78.95(7) . 2_656 ?
S2 Y1 S4 157.86(5) . 1_455 ?
S2 Y1 S2 81.71(5) . 2_646 ?
Y1 Ge1 Y1 143.94(5) . 1_655 ?
Y1 Ge1 K1 89.07(3) . 2_656 ?
Y1 Ge1 K1 140.82(4) . 1_656 ?
Y1 Ge1 K1 73.96(7) 1_655 1_656 ?
Y1 Ge1 K1 116.80(3) 1_655 2_656 ?
K1 Ge1 K1 73.25(5) 1_656 2_656 ?
S1 Ge1 Y1 159.91(4) . 1_655 ?
S1 Ge1 Y1 55.12(6) . . ?
S1 Ge1 K1 58.32(6) . 2_656 ?
S1 Ge1 K1 86.20(9) . 1_656 ?
S1 Ge1 S3 115.72(7) . . ?
S1 Ge1 S4 113.51(6) . . ?
S1 Ge1 S2 108.05(8) . . ?
S3 Ge1 Y1 137.73(5) . . ?
S3 Ge1 Y1 57.08(6) . 1_655 ?
S3 Ge1 K1 60.81(6) . 1_656 ?
S3 Ge1 K1 59.84(6) . 2_656 ?
S3 Ge1 S4 100.66(9) . . ?
S4 Ge1 Y1 121.14(6) . . ?
S4 Ge1 Y1 55.26(5) . 1_655 ?
S4 Ge1 K1 138.22(5) . 2_656 ?
S4 Ge1 K1 65.14(5) . 1_656 ?
S2 Ge1 Y1 92.04(7) . 1_655 ?
S2 Ge1 Y1 55.26(4) . . ?
S2 Ge1 K1 162.68(4) . 1_656 ?
S2 Ge1 K1 105.40(6) . 2_656 ?
S2 Ge1 S3 103.16(6) . . ?
S2 Ge1 S4 115.38(6) . . ?
Y1 K1 Y1 173.39(4) . 1_554 ?
Ge1 K1 Y1 52.25(4) 2_646 . ?
Ge1 K1 Y1 125.60(6) 1_454 . ?
Ge1 K1 Y1 123.98(5) 2_646 1_554 ?
Ge1 K1 Y1 48.80(5) 1_454 1_554 ?
Ge1 K1 Ge1 109.49(5) 1_454 2_646 ?
S1 K1 Y1 146.40(5) 1_554 . ?
S1 K1 Y1 98.56(4) 2_646 1_554 ?
S1 K1 Y1 39.52(4) 1_554 1_554 ?
S1 K1 Y1 79.92(3) 2_646 . ?
S1 K1 Y1 101.09(4) 2_656 1_554 ?
S1 K1 Y1 83.63(4) 2_656 . ?
S1 K1 Ge1 122.78(6) 1_554 2_646 ?
S1 K1 Ge1 134.21(6) 2_656 2_646 ?
S1 K1 Ge1 87.98(8) 1_554 1_454 ?
S1 K1 Ge1 110.45(5) 2_646 1_454 ?
S1 K1 Ge1 106.02(5) 2_656 1_454 ?
S1 K1 Ge1 33.01(4) 2_646 2_646 ?
S1 K1 S1 85.94(5) 1_554 2_656 ?
S1 K1 S1 143.09(6) 2_646 2_656 ?
S1 K1 S1 89.80(5) 1_554 2_646 ?
S1 K1 S3 69.06(7) 1_554 1_454 ?
S1 K1 S3 65.56(5) 2_646 2_646 ?
S1 K1 S3 153.94(7) 1_554 2_646 ?
S1 K1 S4 148.58(7) 1_554 2_656 ?
S1 K1 S4 78.49(6) 2_646 1_454 ?
S1 K1 S4 73.95(7) 1_554 1_454 ?
S3 K1 Y1 137.33(6) 1_454 . ?
S3 K1 Y1 132.13(5) 2_646 1_554 ?
S3 K1 Y1 41.41(3) 2_646 . ?
S3 K1 Y1 41.45(5) 1_454 1_554 ?
S3 K1 Ge1 144.68(5) 1_454 2_646 ?
S3 K1 Ge1 92.74(8) 2_646 1_454 ?
S3 K1 Ge1 33.52(3) 2_646 2_646 ?
S3 K1 Ge1 35.19(4) 1_454 1_454 ?
S3 K1 S1 136.36(5) 1_454 2_646 ?
S3 K1 S1 75.27(6) 1_454 2_656 ?
S3 K1 S1 118.66(5) 2_646 2_656 ?
S3 K1 S3 122.81(7) 1_454 2_646 ?
S3 K1 S4 59.44(7) 1_454 1_454 ?
S3 K1 S4 96.39(8) 1_454 2_656 ?
S3 K1 S4 92.04(8) 2_646 1_454 ?
S4 K1 Y1 40.16(4) 1_454 1_554 ?
S4 K1 Y1 41.02(4) 2_656 . ?
S4 K1 Y1 133.44(6) 1_454 . ?
S4 K1 Y1 137.46(5) 2_656 1_554 ?
S4 K1 Ge1 90.21(8) 1_454 2_646 ?
S4 K1 Ge1 95.36(8) 2_656 1_454 ?
S4 K1 Ge1 85.49(7) 2_656 2_646 ?
S4 K1 Ge1 34.85(4) 1_454 1_454 ?
S4 K1 S1 134.40(5) 1_454 2_656 ?
S4 K1 S1 63.07(5) 2_656 2_656 ?
S4 K1 S1 117.75(6) 2_656 2_646 ?
S4 K1 S3 57.28(6) 2_656 2_646 ?
S4 K1 S4 123.64(7) 2_656 1_454 ?
S2 K1 Y1 146.04(6) . 1_554 ?
S2 K1 Y1 40.37(5) . . ?
S2 K1 Ge1 160.93(5) . 1_454 ?
S2 K1 Ge1 72.95(6) . 2_646 ?
S2 K1 S1 82.16(5) . 2_646 ?
S2 K1 S1 106.82(8) . 1_554 ?
S2 K1 S1 64.26(4) . 2_656 ?
S2 K1 S3 139.53(7) . 1_454 ?
S2 K1 S3 79.27(7) . 2_646 ?
S2 K1 S4 160.64(6) . 1_454 ?
S2 K1 S4 65.72(7) . 2_656 ?
Y1 S1 K1 93.09(9) . 1_556 ?
Y1 S1 K1 113.76(5) . 2_656 ?
Y1 S1 K1 102.56(5) . 2_646 ?
Ge1 S1 Y1 84.86(9) . . ?
Ge1 S1 K1 88.25(5) . 2_646 ?
Ge1 S1 K1 88.66(5) . 2_656 ?
Ge1 S1 K1 176.99(7) . 1_556 ?
K1 S1 K1 94.18(5) 1_556 2_656 ?
K1 S1 K1 143.09(6) 2_656 2_646 ?
K1 S1 K1 90.06(5) 1_556 2_646 ?
Y1 S3 Y1 99.17(8) 2_656 1_655 ?
Y1 S3 K1 168.77(5) 1_655 2_656 ?
Y1 S3 K1 85.24(8) 2_656 2_656 ?
Y1 S3 K1 170.83(5) 2_656 1_656 ?
Y1 S3 K1 88.40(8) 1_655 1_656 ?
Ge1 S3 Y1 91.76(7) . 2_656 ?
Ge1 S3 Y1 82.92(8) . 1_655 ?
Ge1 S3 K1 84.00(7) . 1_656 ?
Ge1 S3 K1 86.64(8) . 2_656 ?
K1 S3 K1 86.40(7) 1_656 2_656 ?
Y1 S4 Y1 101.53(7) 1_655 2_646 ?
Y1 S4 K1 169.90(5) 2_646 1_656 ?
Y1 S4 K1 87.13(8) 2_646 2_646 ?
Y1 S4 K1 171.29(5) 1_655 2_646 ?
Y1 S4 K1 86.29(7) 1_655 1_656 ?
Ge1 S4 Y1 106.88(7) . 2_646 ?
Ge1 S4 Y1 84.53(8) . 1_655 ?
Ge1 S4 K1 94.00(7) . 2_646 ?
Ge1 S4 K1 80.01(6) . 1_656 ?
K1 S4 K1 85.00(7) 2_646 1_656 ?
Y1 S2 Y1 124.70(5) . 2_656 ?
Y1 S2 K1 91.91(8) . . ?
Y1 S2 K1 109.68(5) 2_656 . ?
Ge1 S2 Y1 84.09(8) . . ?
Ge1 S2 Y1 88.98(5) . 2_656 ?
Ge1 S2 K1 159.37(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.692(9)
2 0.308(9)

