Cs2MIIMIV3Q8(Q = S, Se, Te): An Extensive Family of Layered Semiconductors with Diverse Band Gaps
Morris, Collin D.; Li, Hao; Jin, Hosub; Malliakas, Christos D.; Peters, John A.; Trikalitis, Pantelis N.; Freeman, Arthur J.; Wessels, Bruce W.; Kanatzidis, Mercouri G.; Chemistry of Materials 25 (2013) 3344–; doi:10.1021/cm401817r

data_4001814
_publ_section_title
;
 Cs2MIIMIV3Q8(Q = S, Se, Te): An Extensive Family of Layered
 Semiconductors with Diverse Band Gaps
;
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3344
_journal_paper_doi               10.1021/cm401817r
_journal_volume                  25
_journal_year                    2013
_chemical_formula_moiety         'Hg S8 Sn3, 2(Cs)'
_chemical_formula_sum            'Cs2 Hg S8 Sn3'
_chemical_formula_weight         1078.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   7.6672(4)
_cell_length_b                   12.3405(10)
_cell_length_c                   17.9011(12)
_cell_measurement_reflns_used    10102
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.15
_cell_measurement_theta_min      2.28
_cell_volume                     1693.7(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       w-scans
_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  0.1911
_diffrn_reflns_av_sigmaI/netI    0.1205
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13852
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    18.597
_exptl_absorpt_correction_T_max  0.7873
_exptl_absorpt_correction_T_min  0.6492
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.0224
_exptl_crystal_size_mid          0.0223
_exptl_crystal_size_min          0.0086
_refine_diff_density_max         3.528
_refine_diff_density_min         -8.695
_refine_diff_density_rms         1.014
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.401(13)
_refine_ls_extinction_coef       0.0039(5)
_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   1.088
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         3870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1405P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1996
_refine_ls_wR_factor_ref         0.2075
_reflns_number_gt                3519
_reflns_number_total             3870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm401817r_si_002.cif
_cod_data_source_block           cs2hgsn3s8
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4001814