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_4329700
_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            'Ca4.5 Mn Sb11 Yb9.5'
_chemical_formula_weight         3218.60
_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                   16.5853(13)
_cell_length_b                   16.5853(13)
_cell_length_c                   22.0353(18)
_cell_measurement_reflns_used    4211
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.54
_cell_volume                     6061.3(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  0.0990
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36332
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    39.744
_exptl_absorpt_correction_T_max  0.1476
_exptl_absorpt_correction_T_min  0.0700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.1 (Sheldrick, 2003)'
_exptl_crystal_colour            'Metallic Grey'
_exptl_crystal_density_diffrn    7.054
_exptl_crystal_description       Block
_exptl_crystal_F_000             10728
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.696
_refine_diff_density_min         -3.544
_refine_diff_density_rms         0.647
_refine_ls_extinction_coef       0.000028(2)
_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   1.187
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         2214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0204P)^2^+440.5215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                1673
_reflns_number_total             2214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300567c_si_001_2.cif
_cod_data_source_block           c172
_cod_original_sg_symbol_Hall     -I4bd2c
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_original_formula_sum        'Ca4.50 Mn Sb11 Yb9.50'
_cod_database_code               4329700