Alkali halide flux synthesis, crystal structure, and photoelectric response of quaternary thiosilicates K3Ga3Si7S20 and K2ZnSi3S8
Liu, Jia-Ting; Ablez, Abdusalam; Hu, Qian-Qian; Tang, Jun-Hao; Lv, Chuan; Yang, Lu; Feng, Mei-Ling; Huang, Xiao-Ying; CrystEngComm 26 (2024) 691–696; doi:10.1039/D3CE00960B

data_7248014
_publ_section_title
;
 Alkali halide flux synthesis, crystal structure, and photoelectric
 response of quaternary thiosilicates K3Ga3Si7S20 and K2ZnSi3S8
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              691
_journal_page_last               696
_journal_paper_doi               10.1039/D3CE00960B
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'K2 S8 Si3 Zn'
_chemical_formula_weight         484.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-30 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                87.204(9)
_cell_angle_beta                 81.546(9)
_cell_angle_gamma                69.495(11)
_cell_formula_units_Z            2
_cell_length_a                   6.9955(9)
_cell_length_b                   7.4508(9)
_cell_length_c                   14.2302(14)
_cell_measurement_reflns_used    2627
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.8590
_cell_measurement_theta_min      4.0480
_cell_volume                     687.16(15)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6921
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.588
_diffrn_reflns_theta_min         3.588
_exptl_absorpt_coefficient_mu    3.826
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.341
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         3252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0573
_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/[\s^2^(Fo^2^)+(0.0279P)^2^+4.0533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2494
_reflns_number_total             3252
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00960b2.cif
_cod_data_source_block           x_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7248013--7248014.cif.'
_cod_database_code               7248014
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.598
_shelx_estimated_absorpt_t_max   0.701
_shelx_res_checksum              68707