Crystal structure, electronic structure, and optical properties of the novel Li~4~CdGe~2~S~7~, a wide-bandgap quaternary sulfide with a polar structure derived from lonsdaleite
Craig, Andrew J.; Shin, Seung Han; Cho, Jeong Bin; Balijapelly, Srikanth; Kelly, Jordan C.; Stoyko, Stanislav S.; Choudhury, Amitava; Jang, Joon I.; Aitken, Jennifer A.; Acta Crystallographica Section C 78 (2022) –; doi:10.1107/S2053229622008014

data_2022652
_publ_section_title
;
 Crystal structure, electronic structure, and optical properties of the
 novel Li~4~CdGe~2~S~7~, a wide-bandgap quaternary sulfide with a polar
 structure derived from lonsdaleite
;
_journal_coeditor_code           WP3029
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622008014
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'Li4 Cd Ge2 S7'
_chemical_formula_sum            'Cd Ge2 Li4 S7'
_chemical_formula_weight         509.76
_chemical_name_systematic
;
Tetralithium cadmium digermanium heptasulfide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 93.710(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8354(10)
_cell_length_b                   6.7870(4)
_cell_length_c                   10.1499(6)
_cell_measurement_reflns_used    7524
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.988
_cell_measurement_theta_min      2.4245
_cell_volume                     1157.32(12)
_computing_cell_refinement
;
SMART (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SMART (Bruker, 2010)
;
_computing_molecular_graphics
;
CrystalMaker (Palmer, 2019)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7415
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.425
_exptl_absorpt_coefficient_mu    8.182
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.926
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.210
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.001(5)
_refine_ls_extinction_coef       0.00183(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2634
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0104
_refine_ls_R_factor_gt           0.0102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0097P)^2^+0.0293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0239
_refine_ls_wR_factor_ref         0.0239
_reflns_number_gt                2612
_reflns_number_total             2634
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wp3029sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2022652
_shelx_estimated_absorpt_t_min   0.278
_shelx_estimated_absorpt_t_max   0.480
_shelx_hkl_checksum              68813
_shelx_res_checksum              43155
_cod_database_fobs_code 2022652