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_7718547
_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            'Ga1.285 In0.715 Se3'
_chemical_formula_weight         408.6
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      169
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_audit_update_record
;
2025-01-29 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                   6.9173(3)
_cell_length_b                   6.9173(3)
_cell_length_c                   19.0390(9)
_cell_measurement_reflns_used    8678
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.27
_cell_measurement_theta_min      3.57
_cell_volume                     788.95(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  0.0423
_diffrn_reflns_av_unetI/netI     0.0302
_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            18105
_diffrn_reflns_theta_full        36.39
_diffrn_reflns_theta_max         36.39
_diffrn_reflns_theta_min         3.4
_exptl_absorpt_coefficient_mu    30.296
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1269
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.1596
_exptl_crystal_description       Block
_exptl_crystal_F_000             1061
_exptl_crystal_size_max          0.013
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.004
_refine_diff_density_max         6.18
_refine_diff_density_min         -3.26
_refine_ls_abs_structure_details
'  1245 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.11(3)
_refine_ls_extinction_coef       3600(300)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.47
_refine_ls_goodness_of_fit_ref   2.41
_refine_ls_number_constraints    25
_refine_ls_number_parameters     64
_refine_ls_number_reflns         2554
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.0409
_refine_ls_shift/su_mean         0.0111
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                2402
_reflns_number_total             2554
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d5dt00231a2.cif
_cod_data_source_block           I_CCDC3
_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               7718547