Evolution of Thermoelectric Properties in the Triple Cation Zintl Phase: Yb13–xCaxBaMgSb11 (x = 1–6)
Perez, Christopher J.; Cerretti, Giacomo; Wille, Elizabeth L. K.; Devlin, Kasey P.; Grewal, Navtej S.; Justl, Andrew P.; Wood, Maxwell; Bux, Sabah K.; Kauzlarich, Susan M.; Chemistry of Materials 33 (2021) 8059–8069; doi:10.1021/acs.chemmater.1c02584

data_4004048
_publ_section_title
;
 Evolution of Thermoelectric Properties in the Triple Cation Zintl Phase:
 Yb13--xCaxBaMgSb11 (x = 1--6)
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              8059
_journal_page_last               8069
_journal_paper_doi               10.1021/acs.chemmater.1c02584
_journal_volume                  33
_journal_year                    2021
_chemical_formula_moiety         'Ba0.25 Ca3.42 Mg1.18 Sb11 Yb10.15'
_chemical_formula_sum            'Ba0.25 Ca3.42 Mg1.18 Sb11 Yb10.15'
_chemical_formula_weight         3295.92
_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'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.6247(15)
_cell_length_b                   16.6247(15)
_cell_length_c                   22.222(2)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      32.82
_cell_measurement_theta_min      2.52
_cell_volume                     6141.7(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_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 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0112
_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       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            45076
_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         29.996
_diffrn_reflns_theta_min         2.450
_exptl_absorpt_coefficient_mu    40.948
_exptl_absorpt_correction_T_max  0.0550
_exptl_absorpt_correction_T_min  0.0169
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Silver
_exptl_crystal_density_diffrn    7.129
_exptl_crystal_description       Trapazoid
_exptl_crystal_F_000             10945
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.510
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.237
_refine_ls_extinction_coef       0.0000211(12)
_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   1.183
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         2247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0199
_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^+180.2408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0438
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2182
_reflns_number_total             2247
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm1c02584_si_002.cif
_cod_data_source_block           sad
_cod_original_cell_volume        6141.7(13)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               4004048
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.064
_shelx_estimated_absorpt_t_max   0.193
_shelx_res_checksum              6774
_shelx_hkl_checksum              91021