Ba2Ga2F10.H2O structure refined from synchrotron powder diffraction data
Armel Le Bail; Personal communication to COD  (2025) –; doi:

data_3500148
_publ_section_title
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 Ba2Ga2F10.H2O structure refined from synchrotron powder diffraction data
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_journal_name_full               'Personal communication to COD'
_journal_year                    2025
_chemical_formula_moiety         'F5 Ga, F5 Ga, O, 2(Ba)'
_chemical_formula_sum            'Ba2 F10 Ga2 H2 O'
_chemical_formula_weight         622.099
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   40.8934(5)
_cell_length_b                   7.23943(9)
_cell_length_c                   12.29735(16)
_cell_measurement_temperature    296
_cell_volume                     3640.57(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    47.241
_exptl_crystal_density_diffrn    4.525
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             4352
_exptl_special_details
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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 GaF3.3H2O, GaF3, BaGaF5.2H2O
and a hitherto unknown tetragonal structure (of which the
main peaks were removed by excluded zones - see the Fullprof files
included).

Strong disorder on the orientation of the infinite files of GaF6
octahedra connected by corners (large thermal parameters...).

H atoms not located.

If distance constraints are released, RI decreases but Ga-F
distances become unrealistic (this is an acentric phase by
powder data...)

Not excluded that there could be an ordered solution in the Cc
subgroup of Fdd2 but efforts to find it were unsuccessful.

Also, the triclinic reduced cell is :
a, b, c, alpha, beta, gamma, V 
7.135   7.135  20.765  95.07  95.07 119.03    910

Checked by PLATON, no inversion center found.
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_pd_calibration_special_details  ' ?'
_pd_instr_location
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Daresbury
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_pd_meas_2theta_range_inc        0.010000
_pd_meas_2theta_range_max        95.53000
_pd_meas_2theta_range_min        7.00000
_pd_meas_number_of_points        8854
_pd_meas_special_details         '  ?'
_pd_proc_2theta_range_inc        0.010000
_pd_proc_2theta_range_max        95.5310
_pd_proc_2theta_range_min        7.0010
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        8.1963
_pd_proc_ls_prof_wR_expected     2.9355
_pd_proc_ls_prof_wR_factor       11.4670
_pd_proc_ls_special_details      ' ?'
_pd_proc_wavelength              1.300980
_refine_ls_number_parameters     87
_refine_ls_number_reflns         784
_refine_ls_number_restraints     27
_refine_ls_R_I_factor            8.1510
_refine_special_details          ' ?'
_cod_data_source_file            Ba2Ga2F10H2O.cif
_cod_data_source_block           Ba2Ga2F10.H2O
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
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_cod_database_code               3500148
_pd_proc_ls_prof_cr_factor       14.9200
_pd_proc_ls_prof_cwr_factor      18.2273
_pd_proc_ls_prof_cwr_expected    4.6661
_pd_proc_ls_prof_chi2            15.2596
_pd_proc_ls_prof_echi2           15.9787