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_4003912
_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            'Ca10.82 Sb9 Zn0.66'
_chemical_formula_weight         1572.30
_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                   11.8295(18)
_cell_length_b                   11.8295
_cell_length_c                   17.246(3)
_cell_measurement_reflns_used    825
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.96
_cell_measurement_theta_min      4.18
_cell_volume                     2413.4(6)
_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  0.0737
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8581
_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         26.989
_diffrn_reflns_theta_min         2.088
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    12.827
_exptl_absorpt_correction_T_max  0.26
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    4.327
_exptl_crystal_description       block
_exptl_crystal_F_000             2780
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.038
_refine_diff_density_max         1.579
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.268
_refine_ls_extinction_coef       0.00024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0133P)^2^+4.7031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1191
_reflns_number_total             1462
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c04940_si_001.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        2413.3(8)
_cod_database_code               4003912
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.379
_shelx_estimated_absorpt_t_max   0.641
_shelx_res_checksum              68754
_shelx_hkl_checksum              56757