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_7063253
_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            'Ag0.43 Ba Cu1.57 Se2'
_chemical_formula_weight         441.40
_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.
;
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_cell_measurement_temperature    298(2)
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_cell_volume                     455.84(5)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0269
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_min  0.4675
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_exptl_crystal_description       Block
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_exptl_crystal_size_max          0.069
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_refine_ls_extinction_coef       0.0110(5)
_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   1.165
_refine_ls_hydrogen_treatment    undef
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_refine_ls_restrained_S_all      1.165
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_refine_ls_R_factor_gt           0.0242
_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^)+(0.0220P)^2^+0.4334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             775
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj00989d2.cif
_cod_data_source_block           BaAgCuSe2
_cod_depositor_comments
'Adding full bibliography for 7063250--7063254.cif.'
_cod_database_code               7063253
_shelx_shelxl_version_number     2017/1
_exptl_absorpt_special_details   SADABS-2016/2
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_shelx_hkl_checksum              54192