A New Thermoelectric Material: CsBi4Te6
Duck-Young Chung; Tim P. Hogan; Melissa Rocci-Lane; Paul Brazis; John R. Ireland; Carl R. Kannewurf; Marina Bastea; Ctirad Uher; Mercouri G. Kanatzidis; Journal of the American Chemical Society 126 (2004) 6414–6428; doi:10.1021/ja039885f

data_4112588
_publ_section_title
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 A New Thermoelectric Material: CsBi4Te6
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6414
_journal_page_last               6428
_journal_paper_doi               10.1021/ja039885f
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'Bi4 Cs Te6'
_chemical_formula_weight         1734.43
_chemical_name_common            'Cs Bi4 Te6'
_chemical_name_systematic
; 
 ? 
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_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   51.9205(8)
_cell_length_b                   4.40250(10)
_cell_length_c                   14.5118(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3250.75(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_h_min       -68
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18450
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    55.899
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            silvery_white
_exptl_crystal_density_diffrn    7.088
_exptl_crystal_description       needle
_exptl_crystal_F_000             5592
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.028
_refine_diff_density_max         4.344
_refine_diff_density_min         -2.490
_refine_diff_density_rms         0.691
_refine_ls_extinction_coef       0.000076(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_all   1.050
_refine_ls_goodness_of_fit_obs   1.096
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         4373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.096
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_obs          0.0434
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1127
_refine_ls_wR_factor_obs         0.1017
_reflns_number_observed          3292
_reflns_number_total             4373
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja039885fsi20031201_110022.cif
_cod_data_source_block           sad
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4112588