#------------------------------------------------------------------------------
#$Date: 2026-10-23 17:54:25 +0200 (Fri, 23 Oct 2026) $
#$Revision: 306991 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/74/1577490.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1577490
loop_
_publ_author_name
'V\"olkel, Sven'
'R\"uthing, Lukas Paul'
'Cortes Sanchez, Hector Javier'
'Schmedt auf der G\"unne, J\"orn'
_publ_section_title
;
 Gallium Chloride Oxide: Structure Validation of a Direct Wide Bandgap
 Semiconductor
;
_journal_name_full
;
Z. Anorg. Allg. Chem.            
;
_journal_page_first              e70208
_journal_year                    2026
_chemical_formula_structural     'Ga Cl O'
_chemical_formula_sum            'Cl Ga O'
_chemical_formula_weight         121.172
_chemical_name_common            'Gallium oxychloride'
_chemical_name_systematic        'Gallium chlorideoxide'
_chemical_properties_physical    'moisture-sensitive, hygroscopic'
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_method           'TOPAS ACADEMIC 7.1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.66230(15)
_cell_length_b                   8.3421(3)
_cell_length_c                   5.08673(12)
_cell_measurement_temperature    298
_cell_measurement_theta_max      63.0
_cell_measurement_theta_min      9.500
_cell_volume                     240.274(12)
_computing_publication_material  'TOPAS ACADEMIC 7.1'
_computing_structure_refinement  'TOPAS ACADEMIC 7.1'
_diffrn_ambient_pressure         1
_diffrn_ambient_temperature      298
_diffrn_detector                 'Image plate'
_diffrn_radiation_monochromator  Ge-111
_diffrn_radiation_polarisn_ratio 1.0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'sealed X-ray tube'
_exptl_crystal_description       microcrystalline
_pd_calc_method                  'Rietveld Refinement'
_pd_proc_ls_prof_R_factor        2.44062
_cod_data_source_file            GaOCl_s06076.cif
_cod_data_source_block
/home/COD/var/www/html/cod/tmp/uploads/1792769694.2634-10845F5B4E0FC5BF.cif
_cod_original_cell_volume        240.276(12)
_cod_original_formula_sum        'Ga Cl O'
_cod_database_code               1577490
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y, z+1/2 '
'-x, -y, z+1/2 '
'x+1/2, -y, z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ga1 Ga 4 0.0787(4) 0.1066(3) 0.3966(5) 1 1.35(9)
Cl1 Cl 4 0.5086(7) 0.3340(6) 0.0086(5) 1 2.66(17)
O1 O 4 0.144(3) 0.025(2) 0.086(4) 1 3.947842