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_7718546
_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            'Ga In Se3'
_chemical_formula_weight         421.4
_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                   6.9555(3)
_cell_length_b                   6.9555(3)
_cell_length_c                   18.8912(9)
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_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      33.02
_cell_measurement_theta_min      3.55
_cell_volume                     791.49(6)
_diffrn_ambient_temperature      294(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  0.0456
_diffrn_reflns_av_unetI/netI     0.0214
_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       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22081
_diffrn_reflns_theta_full        33.19
_diffrn_reflns_theta_max         33.19
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    29.989
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.4910
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.3048
_exptl_crystal_description       Triangular
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.009
_exptl_crystal_size_mid          0.007
_exptl_crystal_size_min          0.004
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.63
_refine_ls_abs_structure_details '  983 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.040(10)
_refine_ls_extinction_coef       520(60)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.61
_refine_ls_goodness_of_fit_ref   1.58
_refine_ls_number_constraints    1
_refine_ls_number_parameters     48
_refine_ls_number_reflns         2017
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.0141
_refine_ls_shift/su_mean         0.0038
_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          0.0580
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                1913
_reflns_number_total             2017
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d5dt00231a2.cif
_cod_data_source_block           I_CCDC2
_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_original_formula_sum        'Ga1 In1 Se3'
_cod_database_code               7718546