#------------------------------------------------------------------------------
#$Date: 2018-11-22 05:35:57 +0200 (Thu, 22 Nov 2018) $
#$Revision: 212105 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/83/2108327.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108327
loop_
_publ_author_name
'Wiedemann, Dennis'
'Meutzner, Falk'
'Fabelo, Oscar'
'Ganschow, Steffen'
_publ_section_title
;
 The inverse perovskite BaLiF₃: 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-CaTiO₃
_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                   4.0581(3)
_cell_length_b                   4.0581(3)
_cell_length_c                   4.0581(3)
_cell_measurement_reflns_used    103
_cell_measurement_temperature    827(3)
_cell_measurement_theta_max      43.29
_cell_measurement_theta_min      5.96
_cell_volume                     66.830(9)
_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 (Petříček et al., 2014)'
_computing_structure_refinement  'Jana2006 (Petříček et al., 2014)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_environment      vacuum
_diffrn_ambient_temperature      827(3)
_diffrn_detector                 '^3^He counter'
_diffrn_detector_area_resol_mean 0.5
_diffrn_detector_details
;
area detector with pixel size: 2 × 2 mm², 0.25° × 0.25°; pixel
 count: 32 × 32, sensitive area: 64 × 64 mm²
;
_diffrn_detector_type            'ILL bidim 64mm'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details
;
 Eulerian cradle with offset χ circle
;
_diffrn_measurement_device_type
'D9 position-sensitive detector diffractometer'
_diffrn_measurement_method       'ω and ω-2θ 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  0.0232
_diffrn_reflns_av_unetI/netI     0.0065
_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            362
_diffrn_reflns_theta_full        56.42
_diffrn_reflns_theta_max         56.42
_diffrn_reflns_theta_min         5.93
_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_%        -0.06(19)
_diffrn_standards_interval_count 80
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.050
_exptl_absorpt_correction_T_max  0.9787
_exptl_absorpt_correction_T_min  0.9757
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Jana2006 (Petříček et al., 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.9465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             19.582
_exptl_crystal_size_max          5.00
_exptl_crystal_size_mid          5.00
_exptl_crystal_size_min          5.00
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       5.3(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick, 2015)'
_refine_ls_goodness_of_fit_gt    1.02
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     7
_refine_ls_number_reflns         82
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0154
_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/(σ²(I)+0.0015539365I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0540
_reflns_number_gt                74
_reflns_number_total             82
_reflns_threshold_expression     I>2σ(I)
_iucr_refine_instructions_details
;
Version Jana2006
title BaLiF3 crystal at 555 \%C
cell 4.0581 4.0581 4.0581 90 90 90
esdcell 0.0003 0.0003 0.0003 0 0 0
spgroup Pm-3m 221 7
lattice P
symmetry x y z
symmetry -x -y z
symmetry -x y -z
symmetry x -y -z
symmetry z x y
symmetry z -x -y
symmetry -z -x y
symmetry -z x -y
symmetry y z x
symmetry -y z -x
symmetry y -z -x
symmetry -y -z x
symmetry y x -z
symmetry -y -x -z
symmetry y -x z
symmetry -y x z
symmetry x z -y
symmetry -x z y
symmetry -x -z -y
symmetry x -z y
symmetry z y -x
symmetry z -y x
symmetry -z y x
symmetry -z -y -x
symmetry -x -y -z
symmetry x y -z
symmetry x -y z
symmetry -x y z
symmetry -z -x -y
symmetry -z x y
symmetry z x -y
symmetry z -x y
symmetry -y -z -x
symmetry y -z x
symmetry -y z x
symmetry y z -x
symmetry -y -x z
symmetry y x z
symmetry -y x -z
symmetry y -x -z
symmetry -x -z y
symmetry x -z -y
symmetry x z y
symmetry -x z -y
symmetry -z -y x
symmetry -z y -x
symmetry z -y -x
symmetry z y x
unitsnumb 1
chemform Ba F2.8 Li O0.1
atom Ba atradius 2.24 color 30239044
atom F atradius 0.72 color 176185230
atom Li atradius 1.57 color 134224116
atom O atradius 0.74 color 254003000
roundmethod 1
end
*******************************************************************************
contour
  plane Cell
    pntplane 2 0 0 0
    pntplane 2 1 0 0
    pntplane 2 0 1 0
    dltplane 0.025
    scpplane 4.0581 4.0581 4.0581
    shfplane 0 0 0
    drawatom Li1 Default 2
    drawatom F1#s5 Default 2
    drawatom F1#s9 Default 2
    drawatom O1 Default 2
    drawatom O1#s5 Default 2
    drawatom O1#s9 Default 2
    drawatom F1 Default 2
    drawatom Ba1 Default 2
  endplane
end contour
dist
  angles 1 lsttype 1
  selfirst Ba1 Li1
  selsecnd F1 O1
end dist
fourier
  maptype 6 step 0.05
end fourier
refine
  fsquare 1 autkeys 0 convcycl 3 unstab 0.01971 siglevel 2 convlim 0.001
  uisolim 0
  iext 3 itypex 1 idistr 1 radius 0.045
  restric F1 11 O1
  equation : ai[O1] = 0.03125 - 0.5 * ai[F1]
end refine
;
_cod_data_source_file            ra5041sup1.cif
_cod_data_source_block           BaLiF3-555C
_cod_original_cell_volume        66.830(15)
_cod_original_formula_sum        'Ba F2.80 Li O0.10'
_cod_database_code               2108327
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,-z
4 x,-y,-z
5 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 y,x,-z
14 -y,-x,-z
15 y,-x,z
16 -y,x,z
17 x,z,-y
18 -x,z,y
19 -x,-z,-y
20 x,-z,y
21 z,y,-x
22 z,-y,x
23 -z,y,x
24 -z,-y,-x
25 -x,-y,-z
26 x,y,-z
27 x,-y,z
28 -x,y,z
29 -z,-x,-y
30 -z,x,y
31 z,x,-y
32 z,-x,y
33 -y,-z,-x
34 y,-z,x
35 -y,z,x
36 y,z,-x
37 -y,-x,z
38 y,x,z
39 -y,x,-z
40 y,-x,-z
41 -x,-z,y
42 x,-z,-y
43 x,z,y
44 -x,z,-y
45 -z,-y,x
46 -z,y,-x
47 z,-y,-x
48 z,y,x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_constraints
Ba1 Ba 0 0 0 Uani 0.02452(11) 1 1 d STP . .
Li1 Li 0.5 0.5 0.5 Uani 0.0342(2) 1 1 d STP . .
F1 F 0.5 0.5 0 Uani 0.03558(15) 3 0.9333 d STP 1 .
O1 O 0.5 0.5 0 Uani 0.03558(15) 3 0.0333 d STP 2 U=U(F1)
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba1 Ba 0.02452(19) 0.02452(19) 0.02452(19) 0 0 0
Li1 Li 0.0342(4) 0.0342(4) 0.0342(4) 0 0 0
F1 F 0.0413(2) 0.0413(2) 0.0242(3) 0 0 0
O1 O 0.0413(2) 0.0413(2) 0.0242(3) 0 0 0
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
Ba 5.070 International_Tables_Vol_C
F 5.654 International_Tables_Vol_C
Li -1.900 International_Tables_Vol_C
O 5.803 International_Tables_Vol_C
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 1 1
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.25
-1 0 0 0.25
0 1 0 0.25
0 -1 0 0.25
0 0 1 0.25
0 0 -1 0.25
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Ba1 O1 1_445 1_455 90.000(6)
O1 Ba1 O1 1_445 1_545 90.000(6)
O1 Ba1 O1 1_445 . 180
O1 Ba1 O1 1_445 5_544 60.000(3)
O1 Ba1 O1 1_445 5_545 60.000(3)
O1 Ba1 O1 1_445 5_554 120.000(3)
O1 Ba1 O1 1_445 5_555 120.000(3)
O1 Ba1 O1 1_445 9_454 60.000(3)
O1 Ba1 O1 1_445 9_455 60.000(3)
O1 Ba1 O1 1_445 9_554 120.000(3)
O1 Ba1 O1 1_445 9_555 120.000(3)
O1 Ba1 O1 1_455 1_545 180
O1 Ba1 O1 1_455 . 90.000(6)
O1 Ba1 O1 1_455 5_544 120.000(3)
O1 Ba1 O1 1_455 5_545 120.000(3)
O1 Ba1 O1 1_455 5_554 60.000(3)
O1 Ba1 O1 1_455 5_555 60.000(3)
O1 Ba1 O1 1_455 9_454 60.000(3)
O1 Ba1 O1 1_455 9_455 60.000(3)
O1 Ba1 O1 1_455 9_554 120.000(3)
O1 Ba1 O1 1_455 9_555 120.000(3)
O1 Ba1 O1 1_545 . 90.000(6)
O1 Ba1 O1 1_545 5_544 60.000(3)
O1 Ba1 O1 1_545 5_545 60.000(3)
O1 Ba1 O1 1_545 5_554 120.000(3)
O1 Ba1 O1 1_545 5_555 120.000(3)
O1 Ba1 O1 1_545 9_454 120.000(3)
O1 Ba1 O1 1_545 9_455 120.000(3)
O1 Ba1 O1 1_545 9_554 60.000(3)
O1 Ba1 O1 1_545 9_555 60.000(3)
O1 Ba1 O1 . 5_544 120.000(3)
O1 Ba1 O1 . 5_545 120.000(3)
O1 Ba1 O1 . 5_554 60.000(3)
O1 Ba1 O1 . 5_555 60.000(3)
O1 Ba1 O1 . 9_454 120.000(3)
O1 Ba1 O1 . 9_455 120.000(3)
O1 Ba1 O1 . 9_554 60.000(3)
O1 Ba1 O1 . 9_555 60.000(3)
O1 Ba1 O1 5_544 5_545 90.000(6)
O1 Ba1 O1 5_544 5_554 90.000(6)
O1 Ba1 O1 5_544 5_555 180
O1 Ba1 O1 5_544 9_454 60.000(3)
O1 Ba1 O1 5_544 9_455 120.000(3)
O1 Ba1 O1 5_544 9_554 60.000(3)
O1 Ba1 O1 5_544 9_555 120.000(3)
O1 Ba1 O1 5_545 5_554 180
O1 Ba1 O1 5_545 5_555 90.000(6)
O1 Ba1 O1 5_545 9_454 120.000(3)
O1 Ba1 O1 5_545 9_455 60.000(3)
O1 Ba1 O1 5_545 9_554 120.000(3)
O1 Ba1 O1 5_545 9_555 60.000(3)
O1 Ba1 O1 5_554 5_555 90.000(6)
O1 Ba1 O1 5_554 9_454 60.000(3)
O1 Ba1 O1 5_554 9_455 120.000(3)
O1 Ba1 O1 5_554 9_554 60.000(3)
O1 Ba1 O1 5_554 9_555 120.000(3)
O1 Ba1 O1 5_555 9_454 120.000(3)
O1 Ba1 O1 5_555 9_455 60.000(3)
O1 Ba1 O1 5_555 9_554 120.000(3)
O1 Ba1 O1 5_555 9_555 60.000(3)
O1 Ba1 O1 9_454 9_455 90.000(6)
O1 Ba1 O1 9_454 9_554 90.000(6)
O1 Ba1 O1 9_454 9_555 180
O1 Ba1 O1 9_455 9_554 180
O1 Ba1 O1 9_455 9_555 90.000(6)
O1 Ba1 O1 9_554 9_555 90.000(6)
O1 Li1 O1 . 1_556 180
O1 Li1 O1 . 5_555 90
O1 Li1 O1 . 5_655 90
O1 Li1 O1 . 9_555 90
O1 Li1 O1 . 9_565 90
O1 Li1 O1 1_556 5_555 90
O1 Li1 O1 1_556 5_655 90
O1 Li1 O1 1_556 9_555 90
O1 Li1 O1 1_556 9_565 90
O1 Li1 O1 5_555 5_655 180
O1 Li1 O1 5_555 9_555 90
O1 Li1 O1 5_555 9_565 90
O1 Li1 O1 5_655 9_555 90
O1 Li1 O1 5_655 9_565 90
O1 Li1 O1 9_555 9_565 180
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ba1 O1 1_445 2.8695(3)
Ba1 O1 1_455 2.8695(3)
Ba1 O1 1_545 2.8695(3)
Ba1 O1 . 2.8695(3)
Ba1 O1 5_544 2.8695(3)
Ba1 O1 5_545 2.8695(3)
Ba1 O1 5_554 2.8695(3)
Ba1 O1 5_555 2.8695(3)
Ba1 O1 9_454 2.8695(3)
Ba1 O1 9_455 2.8695(3)
Ba1 O1 9_554 2.8695(3)
Ba1 O1 9_555 2.8695(3)
Li1 O1 . 2.0291(3)
Li1 O1 1_556 2.0291(3)
Li1 O1 5_555 2.0291(3)
Li1 O1 5_655 2.0291(3)
Li1 O1 9_555 2.0291(3)
Li1 O1 9_565 2.0291(3)
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_include_status
0 0 1 2.72 2.57 0.03 o
0 1 1 4.53 4.54 0.05 o
1 1 1 431.05 421.64 0.44 o
0 0 2 280.22 281.66 0.58 o
0 1 2 1.90 1.88 0.03 o
1 1 2 1.26 1.31 0.04 o
0 2 2 204.76 201.34 0.54 o
1 2 2 1.39 1.34 0.04 o
2 2 2 149.63 153.20 0.44 o
0 0 3 5.74 5.50 0.08 o
0 1 3 2.39 2.37 0.04 o
1 1 3 229.89 231.12 0.65 o
0 2 3 4.10 4.01 0.06 o
1 2 3 0.66 0.63 0.02 o
2 2 3 3.00 3.05 0.08 o
0 3 3 1.11 1.06 0.05 o
1 3 3 122.60 122.03 0.53 o
2 3 3 0.28 0.29 0.03 o
3 3 3 65.45 66.40 0.73 o
0 0 4 111.11 113.19 0.47 o
0 1 4 0.70 0.73 0.03 o
1 1 4 0.33 0.33 0.03 o
0 2 4 81.18 80.17 0.30 o
1 2 4 0.57 0.60 0.03 o
2 2 4 59.34 57.98 0.38 o
0 3 4 1.56 1.61 0.05 o
1 3 4 0.18 0.19 0.02 o
2 3 4 1.21 1.31 0.05 o
3 3 4 0.13 0.12 0.04 o
0 4 4 32.19 32.57 0.31 o
1 4 4 0.33 0.23 0.04 o
2 4 4 23.56 23.34 0.27 o
3 4 4 0.58 0.61 0.06 o
4 4 4 9.40 9.24 0.19 o
0 0 5 6.32 6.10 0.12 o
0 1 5 0.60 0.55 0.03 o
1 1 5 67.07 68.77 0.43 o
0 2 5 4.57 4.58 0.08 o
1 2 5 0.15 0.14 0.02 o
2 2 5 3.34 3.59 0.11 o
0 3 5 0.21 0.29 0.03 o
1 3 5 35.80 36.74 0.24 o
2 3 5 0.04 0.08 0.03 o
3 3 5 19.16 19.75 0.26 o
0 4 5 1.78 1.93 0.06 o
1 4 5 0.07 0.09 0.03 o
2 4 5 1.34 1.38 0.06 o
3 4 5 0.06 0.04 0.03 <
4 4 5 0.59 0.54 0.06 o
0 5 5 0.01 0.07 0.04 <
1 5 5 10.48 11.35 0.21 o
2 5 5 0.00 0.07 0.04 <
3 5 5 5.64 5.07 0.15 o
0 0 6 24.85 25.97 0.29 o
0 1 6 0.17 0.16 0.03 o
1 1 6 1.44 1.51 0.08 o
0 2 6 18.17 18.78 0.18 o
1 2 6 0.17 0.16 0.03 o
2 2 6 13.30 14.21 0.23 o
0 3 6 0.37 0.38 0.04 o
1 3 6 0.78 0.79 0.05 o
2 3 6 0.31 0.30 0.04 o
3 3 6 0.45 0.44 0.06 o
0 4 6 7.22 7.29 0.12 o
1 4 6 0.13 0.13 0.03 o
2 4 6 5.31 5.08 0.10 o
3 4 6 0.18 0.14 0.03 o
0 5 6 0.41 0.38 0.04 o
1 5 6 0.25 0.26 0.04 o
2 5 6 0.32 0.27 0.04 o
0 0 7 2.78 2.78 0.11 o
0 1 7 0.04 0.06 0.03 <
1 1 7 11.10 12.20 0.22 o
0 2 7 2.03 2.17 0.07 o
1 2 7 0.00 -0.03 0.03 <
2 2 7 1.49 1.36 0.08 o
0 3 7 0.01 0.00 0.03 <
1 3 7 5.95 5.65 0.11 o
2 3 7 0.00 0.03 0.03 <
0 4 7 0.80 0.78 0.06 o
0 0 8 3.23 2.75 0.14 o
0 1 8 0.05 0.05 0.04 <
loop_
_jana_atom_site_adp_c_label
_jana_atom_site_adp_c_type_symbol
_jana_atom_site_adp_c_111
_jana_atom_site_adp_c_112
_jana_atom_site_adp_c_113
_jana_atom_site_adp_c_122
_jana_atom_site_adp_c_123
_jana_atom_site_adp_c_133
_jana_atom_site_adp_c_222
_jana_atom_site_adp_c_223
_jana_atom_site_adp_c_233
_jana_atom_site_adp_c_333
F1 F 0 0 0 0 0 0 0 0 0 0
O1 O 0 0 0 0 0 0 0 0 0 0
loop_
_jana_atom_site_adp_d_label
_jana_atom_site_adp_d_type_symbol
_jana_atom_site_adp_d_1111
_jana_atom_site_adp_d_1112
_jana_atom_site_adp_d_1113
_jana_atom_site_adp_d_1122
_jana_atom_site_adp_d_1123
_jana_atom_site_adp_d_1133
_jana_atom_site_adp_d_1222
_jana_atom_site_adp_d_1223
_jana_atom_site_adp_d_1233
_jana_atom_site_adp_d_1333
_jana_atom_site_adp_d_2222
_jana_atom_site_adp_d_2223
_jana_atom_site_adp_d_2233
_jana_atom_site_adp_d_2333
_jana_atom_site_adp_d_3333
F1 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069(15)
O1 O 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069(15)
