Phase Transitions, Structure Evolution, and Thermoelectric Properties Based on A2MnSb2 (A = Ca, Yb)
Liu, Kefeng; Liu, Jian; Liu, Qian; Wang, Qiqi; Yu, Fang; Liu, Xiao-Cun; Xia, Sheng-Qing; Chemistry of Materials 33 (2021) 9732–9740; doi:10.1021/acs.chemmater.1c03527

data_4004058
_publ_section_title
;
 Phase Transitions, Structure Evolution, and Thermoelectric Properties
 Based on A2MnSb2 (A = Ca, Yb)
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              9732
_journal_page_last               9740
_journal_paper_doi               10.1021/acs.chemmater.1c03527
_journal_volume                  33
_journal_year                    2021
_chemical_formula_sum            'Ag0.58 Ca2 Mn0.71 Sb2'
_chemical_formula_weight         425.23
_space_group_crystal_system      hexagonal
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.6848(6)
_cell_length_b                   4.6848(6)
_cell_length_c                   7.7443(18)
_cell_measurement_reflns_used    649
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      5.02
_cell_volume                     147.20(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(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  0.0165
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            779
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.327
_diffrn_reflns_theta_min         5.025
_exptl_absorpt_coefficient_mu    14.080
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6152
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.797
_exptl_crystal_description       block
_exptl_crystal_F_000             187
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.824
_refine_diff_density_min         -1.546
_refine_diff_density_rms         0.238
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.1(7)
_refine_ls_extinction_coef       0.12(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.340
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         153
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.330
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0193P)^2^+3.0001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0785
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                147
_reflns_number_total             153
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm1c03527_si_002.cif
_cod_data_source_block           s
_cod_original_cell_volume        147.20(5)
_cod_database_code               4004058
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.399
_shelx_estimated_absorpt_t_max   0.540
_shelx_res_checksum              66045
_shelx_hkl_checksum              39581