Synthesis, crystal structure and thermoelectric properties of a new metal telluride Ba3Ag3InTe6
Lee, M.-Y.; Bilc, D. I.; Symeou, E.; Lin, Y.-C.; Liang, I.-C.; Kyratsi, T.; Hsu, K.-F.; Inorganic Chemistry Frontiers 4 (2017) 1458–; doi:10.1039/C7QI00210F

data_4349711
_publ_section_title
;
 Synthesis, crystal structure and thermoelectric properties of a new metal
 telluride Ba3Ag3InTe6
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1458
_journal_paper_doi               10.1039/C7QI00210F
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         Ag6Ba6In2Te12
_chemical_formula_sum            'Ag6 Ba6 In2 Te12'
_chemical_formula_weight         3232.04
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-14 deposited with the CCDC.
2017-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.5669(3)
_cell_length_b                   27.9366(16)
_cell_length_c                   13.3819(8)
_cell_measurement_reflns_used    5746
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      56.543
_cell_measurement_theta_min      5.827
_cell_volume                     1707.31(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6440
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.325
_diffrn_reflns_theta_min         1.458
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    21.512
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.287
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2680
_refine_diff_density_max         0.856
_refine_diff_density_min         -1.392
_refine_diff_density_rms         0.380
_refine_ls_abs_structure_details
;
 Flack x determined using 1024 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       0.000243(19)
_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   1.044
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         2310
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0180
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0116P)^2^+0.1395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0362
_refine_ls_wR_factor_ref         0.0364
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_full    0.952
_reflns_Friedel_fraction_max     0.939
_reflns_number_gt                2263
_reflns_number_total             2310
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qi00210f2.cif
_cod_data_source_block           263
_cod_original_formula_sum        Ag6Ba6In2Te12
_cod_database_code               4349711
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              9573