Effect of mixed occupancies on the thermoelectric properties of BaCu<sub>6-x</sub>Se<sub>1-y</sub>Te<sub>6+y</sub> polychalcogenides.
Jafarzadeh, Parisa; Rodrigues, Maegan R.; Shi, Yixuan; Assoud, Abdeljalil; Zou, Tianze; Kycia, Jan B.; Kleinke, Holger; Dalton transactions (Cambridge, England : 2003) 48 (2019) 9357–9364; doi:10.1039/c9dt01616c

data_7701679
_publ_section_title
;
 Effect of mixed occupancies on the thermoelectric properties of
 BaCu<sub>6-x</sub>Se<sub>1-y</sub>Te<sub>6+y</sub> polychalcogenides.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9357
_journal_page_last               9364
_journal_paper_doi               10.1039/c9dt01616c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'Ba Cu5.79 Se0.61 Te6.39'
_chemical_formula_sum            'Ba Cu5.79 Se0.61 Te6.39'
_chemical_formula_weight         1369.05
_space_group_crystal_system      cubic
_space_group_IT_number           200
_space_group_name_Hall           '-P 2 2 3'
_space_group_name_H-M_alt        'P m -3'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-04-15 deposited with the CCDC.	2019-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.9858(5)
_cell_length_b                   6.9858(5)
_cell_length_c                   6.9858(5)
_cell_measurement_reflns_used    850
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.5
_cell_volume                     340.92(4)
_computing_cell_refinement       'SMART, 'Bruker APEX II'
_computing_data_collection       'Bruker kappa APEX II'
_computing_data_reduction        'SAINT, 'Bruker APEX II'
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER kappa APEX II'
_diffrn_measurement_method       'Omega and phi scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_unetI/netI     0.0256
_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       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            727
_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         29.895
_diffrn_reflns_theta_min         2.916
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    26.685
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    6.668
_exptl_crystal_description       Block
_exptl_crystal_F_000             577
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.038
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0255
_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^)+(0.0104P)^2^+0.6510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0356
_refine_ls_wR_factor_ref         0.0376
_reflns_d_resolution_high        0.7130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                167
_reflns_number_total             205
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01616c2.cif
_cod_data_source_block           BaCu579Se061Te639
_cod_original_cell_volume        340.92(7)
_cod_database_code               7701679
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.415
_shelx_estimated_absorpt_t_max   0.617
_shelx_res_checksum              30326
_shelx_title                     ' data_BaCu579Se061Te639 in Pm-3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            240.01
_shelx_f_squared_multiplier      1.000