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_2108329
_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                   3.9970(8)
_cell_length_b                   3.9970(8)
_cell_length_c                   3.9970(8)
_cell_measurement_reflns_used    3487
_cell_measurement_temperature    279(2)
_cell_measurement_theta_max      30.19
_cell_measurement_theta_min      5.10
_cell_volume                     63.86(2)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2012)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2012)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2012)'
_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      N~2~
_diffrn_ambient_temperature      279(2)
_diffrn_detector                 'pixel array detector'
_diffrn_detector_area_resol_mean 7.376
_diffrn_detector_type            'Bruker PHOTON II CPAD'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_measurement_specimen_support 'polymer loop'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2602
_diffrn_reflns_theta_full        30.2
_diffrn_reflns_theta_max         30.2
_diffrn_reflns_theta_min         5.1
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Bruker I\mS 3.0'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.347
_exptl_absorpt_correction_T_max  0.0885
_exptl_absorpt_correction_T_min  0.0195
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.1768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             85
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.50
_refine_ls_extinction_coef       5300(500)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.09
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     6
_refine_ls_number_reflns         34
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0097
_refine_ls_R_factor_gt           0.0097
_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)+0.0004177936I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0225
_refine_ls_wR_factor_ref         0.0225
_reflns_number_gt                34
_reflns_number_total             34
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ra5041sup1.cif
_cod_data_source_block           BaLiF3-XRD
_cod_original_cell_volume        63.86(4)
_cod_original_formula_sum        'Ba F2.80 Li O0.10'
_cod_database_code               2108329