Unveiling the unique site preference of Ga in the defect wurtzite type In<sub>2</sub>Se<sub>3</sub>-Ga<sub>2</sub>Se<sub>3</sub> system: an experimental and computational study.
Sethi, Siddha Sankalpa; Lakshan, Achintya; Roy, Ahin; Das, Siddhartha; Das, Karabi; Jana, Partha Pratim; Dalton transactions (Cambridge, England : 2003) 54 (2025) 8673–8682; doi:10.1039/d5dt00231a

data_7718548
_publ_section_title
;
 Unveiling the unique site preference of Ga in the defect wurtzite type
 In<sub>2</sub>Se<sub>3</sub>-Ga<sub>2</sub>Se<sub>3</sub> system: an
 experimental and computational study.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8673
_journal_page_last               8682
_journal_paper_doi               10.1039/d5dt00231a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'Ga0.655 In1.345 Se3'
_chemical_formula_weight         437
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      170
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_audit_update_record
;
2025-01-09 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   7.0283(3)
_cell_length_b                   7.0283(3)
_cell_length_c                   19.0787(9)
_cell_measurement_reflns_used    9375
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.3078
_cell_measurement_theta_min      3.3468
_cell_volume                     816.17(6)
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Photon II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            16552
_diffrn_reflns_theta_full        36.34
_diffrn_reflns_theta_max         36.34
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    28.836
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.4199
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.3343
_exptl_crystal_description       Triangular
_exptl_crystal_F_000             1129
_exptl_crystal_size_max          0.014
_exptl_crystal_size_mid          0.011
_exptl_crystal_size_min          0.009
_refine_diff_density_max         2.32
_refine_diff_density_min         -2.19
_refine_ls_abs_structure_details
'  1286 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.14(2)
_refine_ls_extinction_coef       1900(200)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.17
_refine_ls_goodness_of_fit_ref   2.13
_refine_ls_number_constraints    10
_refine_ls_number_parameters     49
_refine_ls_number_reflns         2634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.0356
_refine_ls_shift/su_mean         0.0140
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0025000002I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                2516
_reflns_number_total             2634
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d5dt00231a2.cif
_cod_data_source_block           I_CCDC4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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 

 Adding full bibliography for 7718544--7718548.cif.
;
_cod_database_code               7718548