CsMBi3Te6 and CsM2Bi3Te7 (M = Pb, Sn): New Thermoelectric Compounds with Low-Dimensional Structures
Kuei-Fang Hsu; Duck-Young Chung; Sangeeta Lal; Antje Mrotzek; Theodora Kyratsi; Tim Hogan; Mercouri G. Kanatzidis; Journal of the American Chemical Society 124 (2002) 2410–2411; doi:10.1021/ja017602i

data_4114682
_publ_section_title
;
 CsMBi3Te6 and CsM2Bi3Te7 (M = Pb, Sn): New Thermoelectric Compounds with
 Low-Dimensional Structures
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2410
_journal_page_last               2411
_journal_paper_doi               10.1021/ja017602i
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'Cs0.85 Pb0.85 Bi3.15 Te6'
_chemical_formula_sum            'Bi3.15 Cs0.85 Pb0.85 Te6'
_chemical_formula_weight         1712.98
_chemical_name_systematic
; 
 cesium lead bismuth telluride (0.85/0.85/3.15/6)
;
_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_hydrogens   geom
_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                   6.3322(6)
_cell_length_b                   28.667(3)
_cell_length_c                   4.3637(4)
_cell_measurement_reflns_used    1279
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      2.84
_cell_volume                     792.12(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2487
_diffrn_reflns_theta_full        28.53
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    113.742
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.3662
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 The absorption correction was based on 1689 symmetry-equivalent reflections
 using the SADABS program. Sheldric, G. M. (1996). SADABS. Bruker Area Detector 
 Absorption Correction Software. University of Gottingen, Germany. 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    14.529
_exptl_crystal_description       needle
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.656
_refine_diff_density_min         -2.974
_refine_diff_density_rms         0.569
_refine_ls_extinction_coef       0.00019(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   1.153
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0633P)^2^+6.1194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                503
_reflns_number_total             582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja017602i_1.cif
_cod_data_source_block           CsPbBi3Te6
_cod_original_cell_volume        792.11(13)
_cod_database_code               4114682