Sb and Se Substitution in CsBi4Te6: The Semiconductors CsM4Q6(M = Bi, Sb; Q = Te, Se), Cs2Bi10Q15, and CsBi5Q8
Chung, Duck Young; Uher, Ctirad; Kanatzidis, Mercouri G.; Chemistry of Materials 24 (2012) 1854–; doi:10.1021/cm300490v

data_4001650
_publ_section_title
;
 Sb and Se Substitution in CsBi4Te6: The Semiconductors CsM4Q6(M = Bi, Sb;
 Q = Te, Se), Cs2Bi10Q15, and CsBi5Q8
;
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1854
_journal_paper_doi               10.1021/cm300490v
_journal_volume                  24
_journal_year                    2012
_chemical_formula_sum            'Bi4 Cs0.8 Se0.72 Te5.28'
_chemical_formula_weight         1672.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.483(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            10
_cell_length_a                   63.677(11)
_cell_length_b                   4.3157(8)
_cell_length_c                   14.387(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3874.6(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       81
_diffrn_reflns_limit_h_min       -82
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16592
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         6.69
_exptl_absorpt_coefficient_mu    58.525
_exptl_absorpt_correction_T_max  0.30
_exptl_absorpt_correction_T_min  0.07
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             6750
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.021
_refine_diff_density_max         5.991
_refine_diff_density_min         -4.379
_refine_diff_density_rms         0.760
_refine_ls_extinction_coef       0.000019(6)
_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   1.013
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         5052
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1043P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.1851
_reflns_number_gt                3277
_reflns_number_total             5052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm300490v_si_001.cif
_cod_data_source_block           CsBi5Te66Se09
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3874.5(12)
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'Bi4 Cs0.80 Se0.72 Te5.28'
_cod_database_code               4001650