GaF3.3H2O structure refined from synchrotron powder diffraction data
Armel Le Bail; Personal communication to COD  (2025) –; doi:

data_3500147
_publ_section_title
;
 GaF3.3H2O structure refined from synchrotron powder diffraction data
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2025
_chemical_formula_sum            'F3 Ga H6 O3'
_chemical_formula_weight         180.77
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_formula_units_Z            3
_cell_length_a                   9.36160(12)
_cell_length_b                   9.36160(12)
_cell_length_c                   4.73068(7)
_cell_measurement_temperature    296
_cell_special_details            ' ?'
_cell_volume                     359.050(8)
_computing_structure_refinement  FULLPROF
_computing_structure_solution    'McMaille, ESPOIR'
_diffrn_ambient_temperature      296
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     1.30098
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    4.852
_exptl_crystal_density_diffrn    2.508
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             264
_exptl_special_details
; 
Synthesis by soft chemistry, see ref :
Structure of BaGaF5.2H2O from Conventional and Synchrotron Powder 
Diffraction Data.
A. Jouanneaux and A. Le Bail, 
Eur. J. Solid State Inorg. Chem. 34, 925-936 (1997).

The sample contains also 14% GaF3

Presence of anistropic line broadening due to size effect, 
not taken into account. Play with that if you wish...

Strong disorder - F and O atoms on one general position half occupied -
leading to difficulties to locate H atoms of the H2O molecules. Those 
linking the GaF3O3 octahedra along the c axis are more or less located, 
but not those that necessarily link the octahedra in the other directions.
Anyway, O-H distances too long... But removing H increases RI by 2%.
;
_pd_calibration_special_details  ' ?'
_pd_instr_location
; 
Daresbury
;
_pd_meas_2theta_range_inc        0.010000
_pd_meas_2theta_range_max        82.20000
_pd_meas_2theta_range_min        15.00000
_pd_meas_number_of_points        6721
_pd_meas_special_details         '  ?'
_pd_proc_2theta_range_inc        0.010000
_pd_proc_2theta_range_max        82.2038
_pd_proc_2theta_range_min        15.0038
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        8.0512
_pd_proc_ls_prof_wR_expected     2.2308
_pd_proc_ls_prof_wR_factor       11.5233
_pd_proc_ls_special_details      ' ?'
_pd_proc_wavelength              1.300980
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     50
_refine_ls_number_reflns         67
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.2022
_refine_special_details          ' ?'
_cod_data_source_file            GaF3-3H20.cif
_cod_data_source_block           GaF3.3H2O
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               3500147
_pd_proc_ls_prof_cr_factor       11.3140
_pd_proc_ls_prof_cwr_factor      14.7108
_pd_proc_ls_prof_cwr_expected    2.8478
_pd_proc_ls_prof_chi2            26.6836
_pd_proc_ls_prof_echi2           27.1208