The inverse perovskite BaLiF~3~: single-crystal neutron diffraction and analyses of potential ion pathways
Wiedemann, Dennis; Meutzner, Falk; Fabelo, Oscar; Ganschow, Steffen; Acta Crystallographica Section B 74 (2018) –; doi:10.1107/S2052520618014579

data_2108328
_publ_section_title
;
 The inverse perovskite BaLiF~3~: single-crystal neutron diffraction and
 analyses of potential ion pathways
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520618014579
_journal_volume                  74
_journal_year                    2018
_chemical_compound_source        synthetic
_chemical_formula_iupac          'Ba Li F2.80 O0.10'
_chemical_formula_sum            'Ba F2.8 Li O0.1'
_chemical_formula_weight         199.1
_chemical_name_structure_type    Perovskite-CaTiO~3~
_chemical_name_systematic        'barium lithium fluoride oxide'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.0763(4)
_cell_length_b                   4.0763(4)
_cell_length_c                   4.0763(4)
_cell_measurement_reflns_used    628
_cell_measurement_temperature    909.4(9)
_cell_measurement_theta_max      47.28
_cell_measurement_theta_min      5.92
_cell_volume                     67.733(12)
_computing_cell_refinement       'RAFD9 (Filhol, 1988)'
_computing_data_collection       'NOMAD (Institut Laue-Langevin, 2016)'
_computing_data_reduction
'RACER (Lehmann & Larsen, 1974; Wilkinson et al., 1988)'
_computing_molecular_graphics    'VESTA (Momma & Izumi, 2011)'
_computing_publication_material  'Jana2006 (Pet\<r\'i\<cek et al., 2014)'
_computing_structure_refinement  'Jana2006 (Pet\<r\'i\<cek et al., 2014)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_environment      vacuum
_diffrn_ambient_temperature      909.4(9)
_diffrn_detector                 '^3^He counter'
_diffrn_detector_area_resol_mean 0.5
_diffrn_detector_details
;
area detector with pixel size: 2 \\times 2 mm^2^, 0.25\% \\times 0.25\%; pixel
 count: 32 \\times 32, sensitive area: 64 \\times 64 mm^2^
;
_diffrn_detector_type            'ILL bidim 64mm'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details
;
 Eulerian cradle with offset \c circle
;
_diffrn_measurement_device_type
'D9 position-sensitive detector diffractometer'
_diffrn_measurement_method       '\w and \w-2\q scans'
_diffrn_measurement_specimen_support
;
titanium pin with high-temperature alumina-filled ceramic adhesive
 (Ceramabond 552)
;
_diffrn_radiation_filter_edge    0.425
_diffrn_radiation_monochromator  'Cu 220'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.83860
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0068
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            343
_diffrn_reflns_theta_full        41.2
_diffrn_reflns_theta_max         56.03
_diffrn_reflns_theta_min         5.9
_diffrn_source                   'nuclear reactor'
_diffrn_source_size              '0.6 \\times 0.6 cm^2^'
_diffrn_source_take-off_angle    56.30
_diffrn_source_type              'ILL high-flux reactor, beam H3'
_diffrn_standards_decay_%        -0.7(4)
_diffrn_standards_interval_count 80
_diffrn_standards_number         1
_exptl_absorpt_correction_T_max  0.9789
_exptl_absorpt_correction_T_min  0.9760
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Jana2006 (Pet\<r\'i\<cek et al., 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.8805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             19.581
_exptl_crystal_size_max          5.00
_exptl_crystal_size_mid          5.00
_exptl_crystal_size_min          5.00
_refine_diff_density_max         0.08
_refine_diff_density_min         -0.13
_refine_ls_extinction_coef       4.6(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick, 2015)'
_refine_ls_goodness_of_fit_gt    0.95
_refine_ls_goodness_of_fit_ref   0.98
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     7
_refine_ls_number_reflns         78
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0113
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0010394176I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0450
_reflns_number_gt                70
_reflns_number_total             78
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ra5041sup1.cif
_cod_data_source_block           BaLiF3-636C
_cod_original_cell_volume        67.73(2)
_cod_original_formula_sum        'Ba F2.80 Li O0.10'
_cod_database_code               2108328