Ultralow Thermal Conductivity and High Thermopower in a New Family of Zintl Antimonides Ca10MSb9 (M = Ga, In, Mn, Zn) with Complex Structures and Heavy Disorder
Ovchinnikov, Alexander; Chanakian, Sevan; Zevalkink, Alexandra; Bobev, Svilen; Chemistry of Materials  (2021) –; doi:10.1021/acs.chemmater.0c04940

data_4003911
_publ_section_title
;
 Ultralow Thermal Conductivity and High Thermopower in a New Family of
 Zintl Antimonides Ca10MSb9 (M = Ga, In, Mn, Zn) with Complex Structures
 and Heavy Disorder
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c04940
_journal_year                    2021
_chemical_formula_sum            'Ca10.91 Ga0.38 Sb9'
_chemical_formula_weight         1559.37
_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_Hall           '-P 4n 2n'
_space_group_name_H-M_alt        'P 42/m n m'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8911(4)
_cell_length_b                   11.8911
_cell_length_c                   17.1962(6)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.63
_cell_measurement_theta_min      2.37
_cell_volume                     2431.51(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30664
_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         27.499
_diffrn_reflns_theta_min         2.082
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    12.525
_exptl_absorpt_correction_T_max  0.43
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    4.260
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2756
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.856
_refine_diff_density_min         -1.441
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0206
_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^)+(0.0161P)^2^+8.3836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0435
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1484
_reflns_number_total             1546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c04940_si_001.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        2431.51(18)
_cod_database_code               4003911
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.353
_shelx_estimated_absorpt_t_max   0.434
_shelx_res_checksum              15493
_shelx_hkl_checksum              18918