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_7718545
_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            'Ga0.768 In1.232 Se3'
_chemical_formula_weight         431.9
_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                   6.9915(3)
_cell_length_b                   6.9915(3)
_cell_length_c                   18.9741(9)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.21
_cell_measurement_theta_min      3.22
_cell_volume                     803.22(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  0.0331
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19429
_diffrn_reflns_theta_full        33.21
_diffrn_reflns_theta_max         33.21
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    29.383
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.4646
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.3572
_exptl_crystal_description       Triangular
_exptl_crystal_F_000             1117
_exptl_crystal_size_max          0.013
_exptl_crystal_size_mid          0.011
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.52
_refine_ls_abs_structure_details '  989 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.015(8)
_refine_ls_extinction_coef       1480(80)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.49
_refine_ls_goodness_of_fit_ref   1.48
_refine_ls_number_constraints    10
_refine_ls_number_parameters     49
_refine_ls_number_reflns         2039
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0190
_refine_ls_shift/su_max          0.0277
_refine_ls_shift/su_mean         0.0080
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0463
_reflns_number_gt                1995
_reflns_number_total             2039
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d5dt00231a2.cif
_cod_data_source_block           I_CCDC1
_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               7718545