Effects of Sc and Y substitution on the structure and thermoelectric properties of Yb14MnSb11
Grebenkemper, Jason H.; Klemenz, Sebastian; Albert, Barbara; Bux, Sabah K.; Kauzlarich, Susan M.; Journal of Solid State Chemistry 242 (2016) 55–61; doi:10.1016/j.jssc.2016.03.015

data_1561373
_publ_section_title
;
 Effects of Sc and Y substitution on the structure and thermoelectric
 properties of Yb14MnSb11
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              55
_journal_page_last               61
_journal_paper_doi               10.1016/j.jssc.2016.03.015
_journal_volume                  242
_journal_year                    2016
_chemical_formula_sum            'Mn Sb11 Sc0.37 Yb13.63'
_chemical_formula_weight         3769.84
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d :2'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.5624(5)
_cell_length_b                   16.5624(5)
_cell_length_c                   21.9118(7)
_cell_measurement_reflns_used    2302
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.492
_cell_measurement_theta_min      2.459
_cell_volume                     6010.7(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            39358
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.492
_diffrn_reflns_theta_min         2.459
_exptl_absorpt_coefficient_mu    52.087
_exptl_absorpt_correction_T_max  0.19782
_exptl_absorpt_correction_T_min  0.08653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    8.332
_exptl_crystal_description       block
_exptl_crystal_F_000             12384
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.066
_refine_diff_density_max         1.526
_refine_diff_density_min         -1.426
_refine_diff_density_rms         0.378
_refine_ls_extinction_coef       0.0000410(18)
_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   1.097
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         2302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+99.3865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0571
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1954
_reflns_number_total             2302
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mmc7.cif
_cod_data_source_block           spk006
_cod_original_cell_volume        6010.7(4)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               1561373
_shelx_estimated_absorpt_t_min   0.0024
_shelx_estimated_absorpt_t_max   0.0101
_shelxl_version_number           2014-3
_shelx_res_checksum              14029
_shelx_hkl_checksum              88350