Fluorination of Iron Hexagonal Perovskites Promoting Low Temperature Oxygen Mobility
Sturza, Mihai; Daviero-Minaud, Sylvie; Kabbour, Houria; Gardoll, Olivier; Mentré, Olivier; Chemistry of Materials 22 (2010) 6726–; doi:10.1021/cm102724k

data_4000925
_publ_section_title
;
 Fluorination of Iron Hexagonal Perovskites Promoting Low Temperature
 Oxygen Mobility
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6726
_journal_paper_doi               10.1021/cm102724k
_journal_volume                  22
_journal_year                    2010
_chemical_formula_sum            'Ba F0.174 Fe O2.65'
_chemical_formula_weight         241.69
_chemical_name_systematic        ' ?'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            15
_cell_length_a                   5.7196(2)
_cell_length_b                   5.7196(2)
_cell_length_c                   35.8050(13)
_cell_volume                     1014.39(6)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0101
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            10152
_diffrn_reflns_theta_full        37.47
_diffrn_reflns_theta_max         37.47
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    6.529
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Sadabs (Sheldrick 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.7366
_exptl_crystal_description       'hexagonal platelet'
_exptl_crystal_F_000             1570
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.19
_refine_diff_density_min         -5.62
_refine_ls_extinction_coef       0.0099(9)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.25
_refine_ls_goodness_of_fit_ref   1.39
_refine_ls_number_parameters     48
_refine_ls_number_reflns         732
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.0181
_refine_ls_shift/su_mean         0.0015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0234
_refine_ls_wR_factor_ref         0.0273
_reflns_number_gt                668
_reflns_number_total             732
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cm102724k_si_001.cif
_cod_data_source_block           (I)
_cod_original_sg_symbol_Hall     '-R 3;-2'
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Ba Fe F0.174 O2.65'
_cod_database_code               4000925