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_1561372
_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 Y0.53 Yb13.47'
_chemical_formula_weight         3772.69
_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                   16.5903(8)
_cell_length_b                   16.5903(8)
_cell_length_c                   21.9416(10)
_cell_measurement_reflns_used    1739
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.478
_cell_measurement_theta_min      2.455
_cell_volume                     6039.2(5)
_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  0.0430
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36698
_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         27.478
_diffrn_reflns_theta_min         2.455
_exptl_absorpt_coefficient_mu    52.276
_exptl_absorpt_correction_T_max  0.08495
_exptl_absorpt_correction_T_min  0.02278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    8.299
_exptl_crystal_description       block
_exptl_crystal_F_000             12398
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.103
_refine_diff_density_max         1.290
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.286
_refine_ls_extinction_coef       0.0000448(15)
_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   1.425
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.425
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0081P)^2^+169.2252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0413
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1718
_reflns_number_total             1739
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mmc6.cif
_cod_data_source_block           spk014
_cod_original_cell_volume        6039.2(6)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               1561372
_shelx_estimated_absorpt_t_min   0.0205
_shelx_estimated_absorpt_t_max   0.0868
_shelxl_version_number           2014-3
_shelx_res_checksum              21591
_shelx_hkl_checksum              91247