Enhanced High-Temperature Thermoelectric Performance of Yb14-xCaxMnSb11
Catherine A. Uvarov; Francisco Ortega-Alvarez; Susan M. Kauzlarich; Inorganic Chemistry 51 (2012) 7617–7624; doi:10.1021/ic300567c

data_4329699
_publ_section_title
;
 Enhanced High-Temperature Thermoelectric Performance of Yb14-xCaxMnSb11
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7617
_journal_page_last               7624
_journal_paper_doi               10.1021/ic300567c
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Ca2.196 Mn Sb11 Yb11.804'
_chemical_formula_weight         3524.24
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.5885(13)
_cell_length_b                   16.5885(13)
_cell_length_c                   21.9760(17)
_cell_measurement_reflns_used    6342
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.72
_cell_measurement_theta_min      2.54
_cell_volume                     6047.3(8)
_computing_cell_refinement       'Bruker Saint'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Crystal Maker 7.1'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Smart
_diffrn_measurement_method       \w
_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  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35602
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    46.468
_exptl_absorpt_correction_T_max  0.0808
_exptl_absorpt_correction_T_min  0.0230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.1 (Sheldrick, 2003)'
_exptl_crystal_colour            'Metallic Grey'
_exptl_crystal_density_diffrn    7.742
_exptl_crystal_description       Block
_exptl_crystal_F_000             11648
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.159
_refine_diff_density_min         -2.390
_refine_diff_density_rms         0.445
_refine_ls_extinction_coef       0.000040(3)
_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   1.209
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         2209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0242
_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^)+(0.0200P)^2^+252.9775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                1973
_reflns_number_total             2209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300567c_si_001_1.cif
_cod_data_source_block           c171
_cod_original_sg_symbol_Hall     -I4bd2c
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               4329699