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_2300734
_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        'Hydrothermal synthesis'
_chemical_formula_analytical     'Ga H O2'
_chemical_formula_moiety         'Ga H O2'
_chemical_formula_structural     'Ga H O2'
_chemical_formula_sum            'Ga H O2'
_chemical_formula_weight         102.73
_chemical_name_common            'Gallium oxyhydroxide'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_date             2023-03-20T08:55
_audit_creation_method           'created in GSAS-II'
_audit_update_record
'2023-03-20T08:55  Initial software-generated CIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.78216(15)
_cell_length_b                   2.97127(4)
_cell_length_c                   4.51938(11)
_cell_measurement_temperature    303
_cell_volume                     131.358(4)
_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      303
_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    5.1944
_pd_block_id                     2023-03-20T08:55|GaOOH_30|H.L.Shi|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                   GaOOH
_pd_prep_pressure                101
_pd_prep_temperature             303
_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           2023-03-20T08:55
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;
Background function: "chebyschev-1" function with 6 terms:
    -18.3(20), 14(3), 29.0(31), -1.5(30), 1.0(25), 13.7(24), 
;
_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        0.05986
_pd_proc_ls_prof_wR_expected     0.02479
_pd_proc_ls_prof_wR_factor       0.07916
_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   3.209
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_R_Fsqd_factor         0.04628
_refine_ls_shift/su_max          0.0011
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.07939
_reflns_d_resolution_high        0.892
_reflns_d_resolution_low         4.891
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              3
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              0
_reflns_number_total             118
_cod_data_source_file            ui5002sup1.cif
_cod_data_source_block           GaOOH_30
_cod_original_cell_volume        131.358(5)
_cod_database_code               2300734
_gsas_gsasii_version             5447
_refine_ls_r_f_factor            0.02802
_gsas_proc_ls_prof_r_b_factor    0.07414
_gsas_proc_ls_prof_wr_b_factor   0.09446