Syntheses of a series of BaCu2−xAgxSe2 (x = 0 – 1.0) selenides and evaluation of their thermoelectric properties
Swati,; Yadav, Sweta; Shahid, Omair; Prakash, Jai; New Journal of Chemistry 48 (2024) 11129–11139; doi:10.1039/D4NJ00989D

data_7063254
_publ_section_title
;
 Syntheses of a series of BaCu2&#x2212;xAgxSe2 (x = 0 -- 1.0) selenides
 and evaluation of their thermoelectric properties
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11129
_journal_page_last               11139
_journal_paper_doi               10.1039/D4NJ00989D
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'Ag0.51 Ba Cu1.49 Se2'
_chemical_formula_weight         445.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-02-13 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   10.975(4)
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_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.9
_cell_measurement_theta_min      2.8
_cell_volume                     460.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_k_min       -6
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         30.950
_diffrn_reflns_theta_min         2.783
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    33.020
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    6.419
_exptl_crystal_description       Block
_exptl_crystal_F_000             765
_exptl_crystal_size_max          0.071
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.044
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_refine_diff_density_min         -1.383
_refine_diff_density_rms         0.260
_refine_ls_extinction_coef       0.0095(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0173
_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^)+(0.0064P)^2^+2.1274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0361
_refine_ls_wR_factor_ref         0.0363
_reflns_Friedel_coverage         0.000
_reflns_number_gt                798
_reflns_number_total             818
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj00989d2.cif
_cod_data_source_block           BaCuAgSe3
_cod_depositor_comments
'Adding full bibliography for 7063250--7063254.cif.'
_cod_database_code               7063254
_shelx_shelxl_version_number     2017/1
_exptl_absorpt_special_details   SADABS-2016/2
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_shelx_hkl_checksum              19820