The Two-Dimensional AxCdxBi4-xQ6 (A = K, Rb, Cs; Q = S, Se): Direct Bandgap Semiconductors and Ion-Exchange Materials.
Zhao, Jing; Islam, Saiful M.; Kontsevoi, Oleg Y.; Tan, Gangjian; Stoumpos, Constantinos C.; Chen, Haijie; Li, Rukang; Kanatzidis, Mercouri G.; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b02243

data_4126031
_publ_section_title
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 The Two-Dimensional AxCdxBi4-xQ6 (A = K, Rb, Cs; Q = S, Se): Direct
 Bandgap Semiconductors and Ion-Exchange Materials.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b02243
_journal_year                    2017
_chemical_formula_sum            'Bi2.46 Cd1.54 Rb1.53 S6'
_chemical_formula_weight         1011.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.9968(8)
_cell_length_b                   6.9243(14)
_cell_length_c                   23.700(5)
_cell_measurement_reflns_used    5157
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      3.44
_cell_volume                     655.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            1559
_diffrn_reflns_theta_full        24.88
_diffrn_reflns_theta_max         24.88
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    41.906
_exptl_absorpt_correction_T_max  0.2842
_exptl_absorpt_correction_T_min  0.0177
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.123
_exptl_crystal_density_meas      5.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             863
_exptl_crystal_size_max          0.5588
_exptl_crystal_size_mid          0.2453
_exptl_crystal_size_min          0.0028
_refine_diff_density_max         2.416
_refine_diff_density_min         -1.409
_refine_diff_density_rms         0.440
_refine_ls_extinction_coef       0.0024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         326
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0248P)^2^+85.0372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                293
_reflns_number_total             326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7b02243_si_003.cif
_cod_data_source_block           4.Rb1.54Cd1.54Bi2.46S6
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               4126031