Structural Complexity and High Thermoelectric Performance of the Zintl Phase: Yb21Mn4Sb18
He, Allan; Bux, Sabah K.; Hu, Yufei; Uhl, David; Li, Li; Donadio, Davide; Kauzlarich, Susan M.; Chemistry of Materials 31 (2019) 8076–; doi:10.1021/acs.chemmater.9b02671

data_4002985
_publ_section_title
;
 Structural Complexity and High Thermoelectric Performance of the Zintl
 Phase: Yb21Mn4Sb18
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              8076
_journal_paper_doi               10.1021/acs.chemmater.9b02671
_journal_volume                  31
_journal_year                    2019
_chemical_formula_sum            'Mn4 Sb18 Yb21'
_chemical_formula_weight         6045.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 92.61(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.930(3)
_cell_length_b                   17.029(3)
_cell_length_c                   16.693(3)
_cell_measurement_reflns_used    9808
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.567
_cell_measurement_theta_min      2.123
_cell_volume                     4807.6(15)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa Duo'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51508
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.567
_diffrn_reflns_theta_min         2.123
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    51.279
_exptl_absorpt_correction_T_max  0.29065
_exptl_absorpt_correction_T_min  0.07925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.352
_exptl_crystal_description       plate
_exptl_crystal_F_000             9952
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.079
_refine_diff_density_max         1.942
_refine_diff_density_min         -1.518
_refine_diff_density_rms         0.364
_refine_ls_extinction_coef       0.0000471(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         7370
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0110P)^2^+62.5775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0394
_refine_ls_wR_factor_ref         0.0411
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6564
_reflns_number_total             7370
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b02671_si_002.cif
_cod_data_source_block           sad
_cod_original_cell_volume        4807.7(17)
_cod_database_code               4002985
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.065
_shelx_estimated_absorpt_t_max   0.107
_shelx_res_checksum              81530
_shelx_hkl_checksum              95244