Dehydroxylation and structural transition in α-GaOOH investigated by in situ X-ray diffraction
Ding, Ning; Shi, Honglong; Zhang, Zeqian; Luo, Minting; Hu, Zhenfei; Journal of Applied Crystallography 57 (2024) –; doi:10.1107/S1600576724000050

data_2300735
_publ_section_title
;
 Dehydroxylation and structural transition in \a-GaOOH investigated by in
 situ X-ray diffraction
;
_journal_issue                   2
_journal_name_full               'Journal of Applied Crystallography'
_journal_paper_doi               10.1107/S1600576724000050
_journal_volume                  57
_journal_year                    2024
_chemical_compound_source        'Heat treatment of GaOOH'
_chemical_formula_analytical     'Ga2 O3'
_chemical_formula_moiety         'Ga2 O3'
_chemical_formula_structural     'Ga2 O3'
_chemical_formula_sum            'Ga2 O3'
_chemical_formula_weight         187.44
_chemical_name_common            'Gallium oxide'
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_audit_creation_date             2023-03-21T10:04
_audit_creation_method           'created in GSAS-II'
_audit_update_record
'2023-03-21T10:04  Initial software-generated CIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   4.99945(20)
_cell_length_b                   4.99945
_cell_length_c                   13.50095(28)
_cell_measurement_temperature    773
_cell_volume                     292.240(13)
_computing_data_collection       'Smart lab studio II'
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_structure_solution    Jana2020
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      773
_diffrn_detector                 '1D silicon strip X-ray detector'
_diffrn_detector_type            'D/teX Ultra 250'
_diffrn_measurement_device_type  SmartLabXE
_diffrn_radiation_polarisn_ratio 0.5000
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1, 2~'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              SmartLabXE
_exptl_crystal_density_diffrn    6.3902
_pd_block_id
2023-03-21T10:04|Ga2O3_500|H.L.Shi|SmartLabXE_HTK1200
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_char_particle_morphology     nanorods
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02000
_pd_meas_2theta_range_max        120.00000
_pd_meas_2theta_range_min        10.00000
_pd_meas_scan_method             cont
_pd_phase_name                   R-Ga2O3
_pd_prep_pressure                101
_pd_prep_temperature             773
_pd_proc_2theta_range_inc        0.02000
_pd_proc_2theta_range_max        120.03968
_pd_proc_2theta_range_min        10.03968
_pd_proc_info_datetime           2023-03-21T10:04
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;
Background function: "chebyschev-1" function with 6 terms:
    -8.1(15), -7.6(26), 14.6(23), 8.1(23), -3.8(20), 4.1(19), 
  Background peak parameters: pos, int, sig, gam:
    34.440, 2.13(6)e5, 28000.000, 0.100, 
;
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    34.645, -15.632, 21.741, 0.583, 0.091, 0.004, 

;
_pd_proc_ls_prof_R_factor        0.05272
_pd_proc_ls_prof_wR_expected     0.02620
_pd_proc_ls_prof_wR_factor       0.06810
_pd_proc_number_of_points        5501
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              20
_pd_spec_size_equat              20
_pd_spec_size_thick              4
_refine_ls_goodness_of_fit_all   2.616
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_R_Fsqd_factor         0.06553
_refine_ls_shift/su_max          0.0048
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.06843
_reflns_d_resolution_high        0.897
_reflns_d_resolution_low         3.644
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              2
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              -14
_reflns_number_total             48
_cod_data_source_file            ui5002sup1.cif
_cod_data_source_block           Ga2O3_500
_cod_original_cell_volume        292.240(16)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               2300735
_gsas_gsasii_version             5447
_refine_ls_r_f_factor            0.02730
_gsas_proc_ls_prof_r_b_factor    0.07302
_gsas_proc_ls_prof_wr_b_factor   0.09179