Crystal structure, bandgap, photoluminescence and resistivity properties of double perovskite Cs2AgBiCl6 single crystal and its thin film
Gao, Huidan; Wang, Chen; Shen, Huimeng; Zhou, Huawei; Zhang, Xianxi; RSC Advances 14 (2024) 37322–37329; doi:10.1039/D4RA06936F

data_7249637
_publ_section_title
;
 Crystal structure, bandgap, photoluminescence and resistivity properties
 of double perovskite Cs2AgBiCl6 single crystal and its thin film
;
_journal_issue                   50
_journal_name_full               'RSC Advances'
_journal_page_first              37322
_journal_page_last               37329
_journal_paper_doi               10.1039/D4RA06936F
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'Ag Bi Cl6 Cs2'
_chemical_formula_weight         795.37
_chemical_name_systematic        Cs2AgBiCl6
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2024-09-23 deposited with the CCDC.	2024-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7930(8)
_cell_length_b                   10.7930(8)
_cell_length_c                   10.7930(8)
_cell_measurement_reflns_used    584
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.052
_cell_measurement_theta_min      3.267
_cell_volume                     1257.26(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.3313
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            83
_diffrn_reflns_theta_full        24.94
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    22.458
_exptl_absorpt_correction_T_max  0.1583
_exptl_absorpt_correction_T_min  0.0938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    4.202
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.218
_refine_diff_density_min         -4.198
_refine_diff_density_rms         0.680
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         83
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.1119
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+237.1253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2493
_refine_ls_wR_factor_ref         0.2716
_reflns_number_gt                52
_reflns_number_total             83
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4ra06936f2.cif
_cod_data_source_block           230505b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'Fm-3m '
_cod_database_code               7249637