Thermoelectric Properties of the New Polytelluride Ba3Cu14-δTe12
Assoud, Abdeljalil; Thomas, Stephanie; Sutherland, Brodie; Zhang, Huqin; Tritt, Terry M.; Kleinke, Holger; Chemistry of Materials 18 (2006) 3866–; doi:10.1021/cm060776k

data_4001573
_publ_section_title
;
 Thermoelectric Properties of the New Polytelluride Ba3Cu14-\dTe12
;
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3866
_journal_paper_doi               10.1021/cm060776k
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'Ba3 Cu13.43 Te12'
_chemical_formula_weight         2796.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_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                 117.0770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9343(7)
_cell_length_b                   21.2220(13)
_cell_length_c                   11.9882(7)
_cell_measurement_temperature    571(2)
_cell_volume                     2703.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      571(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22512
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    27.289
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate/block
_exptl_crystal_F_000             4726
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         6.575
_refine_diff_density_min         -2.781
_refine_diff_density_rms         0.432
_refine_ls_extinction_coef       0.000126(9)
_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   1.193
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         7990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+135.0269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                6749
_reflns_number_total             7990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm060776ksi20060605_033909.cif
_cod_data_source_block           Ba3Cu13.43Te12
_cod_original_sg_symbol_H-M      P21/m
_cod_database_code               4001573