#------------------------------------------------------------------------------
#$Date: 2018-11-22 04:35:57 +0100 (jue 22 de nov de 2018) $
#$Revision: 212105 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/83/2108329.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_2108329
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                   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 (Petříček et al., 2014)'
_computing_structure_refinement  'Jana2006 (Petříček 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       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω 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/(σ²(I)+0.0004177936I²)
_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>2σ(I)
_iucr_refine_instructions_details
;
Version Jana2006
title BaLiF3 crystal at r.t.
cell 3.997 3.997 3.997 90 90 90
esdcell 0.0008 0.0008 0.0008 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
formtab -62
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
end contour
dist
  angles 1 lsttype 1
  selfirst Ba1 Li1
  selsecnd F1 O1
end dist
fourier
  maptype 6 step 0.05
end fourier
refine
  cycles 100 lsmethod 2 fsquare 1 autkeys 0 convcycl 3 unstab 0.01022
  siglevel 2 convlim 0.001 uisolim 0
  iext 1 itypex 1 idistr 2 radius 0.0098
  restric F1 1 O1
end refine
;
_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
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 0.0076(3) 1 1 d STP . .
F1 F 0.5 0 0.5 Uani 0.0124(9) 3 0.9333 d STP 1 .
O1 O 0.5 0 0.5 Uani 0.0124(9) 3 0.0333 d STP 2 U=U(F1)
Li1 Li 0.5 0.5 0.5 Uani 0.012(2) 1 1 d STP . .
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 0.0076(6) 0.0076(6) 0.0076(6) 0 0 0
F1 F 0.0139(13) 0.0092(19) 0.0139(13) 0 0 0
O1 O 0.0139(13) 0.0092(19) 0.0139(13) 0 0 0
Li1 Li 0.012(4) 0.012(4) 0.012(4) 0 0 0
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba 2 -0.3244 2.2819 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
F -1 0.0171 0.0103 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Li 1 -0.0003 0.0001 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O -2 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 9.00 0.00 0.0230
1.00 -7.00 6.00 0.0660
-9.00 -1.00 1.00 0.1340
8.00 2.00 -3.00 0.1450
0.00 2.00 9.00 0.0960
0.00 -3.00 -1.00 0.0810
1.00 9.00 5.00 0.0570
3.00 0.00 1.00 0.1750
7.00 -3.00 -8.00 0.1590
0.00 9.00 -1.00 0.0140
-1.00 0.00 -6.00 0.0850
1.00 -9.00 1.00 0.0500
-1.00 -6.00 1.00 0.0640
1.00 -4.00 0.00 0.0600
-6.00 -9.00 -4.00 0.1000
0.00 -1.00 0.00 0.0600
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_454 1_455 90.000(16)
O1 Ba1 O1 1_454 1_554 90.000(16)
O1 Ba1 O1 1_454 . 180
O1 Ba1 O1 1_454 5_445 60.000(8)
O1 Ba1 O1 1_454 5_455 60.000(8)
O1 Ba1 O1 1_454 5_545 120.000(8)
O1 Ba1 O1 1_454 5_555 120.000(8)
O1 Ba1 O1 1_454 9_544 60.000(8)
O1 Ba1 O1 1_454 9_545 120.000(8)
O1 Ba1 O1 1_454 9_554 60.000(8)
O1 Ba1 O1 1_454 9_555 120.000(8)
O1 Ba1 O1 1_455 1_554 180
O1 Ba1 O1 1_455 . 90.000(16)
O1 Ba1 O1 1_455 5_445 60.000(8)
O1 Ba1 O1 1_455 5_455 60.000(8)
O1 Ba1 O1 1_455 5_545 120.000(8)
O1 Ba1 O1 1_455 5_555 120.000(8)
O1 Ba1 O1 1_455 9_544 120.000(8)
O1 Ba1 O1 1_455 9_545 60.000(8)
O1 Ba1 O1 1_455 9_554 120.000(8)
O1 Ba1 O1 1_455 9_555 60.000(8)
O1 Ba1 O1 1_554 . 90.000(16)
O1 Ba1 O1 1_554 5_445 120.000(8)
O1 Ba1 O1 1_554 5_455 120.000(8)
O1 Ba1 O1 1_554 5_545 60.000(8)
O1 Ba1 O1 1_554 5_555 60.000(8)
O1 Ba1 O1 1_554 9_544 60.000(8)
O1 Ba1 O1 1_554 9_545 120.000(8)
O1 Ba1 O1 1_554 9_554 60.000(8)
O1 Ba1 O1 1_554 9_555 120.000(8)
O1 Ba1 O1 . 5_445 120.000(8)
O1 Ba1 O1 . 5_455 120.000(8)
O1 Ba1 O1 . 5_545 60.000(8)
O1 Ba1 O1 . 5_555 60.000(8)
O1 Ba1 O1 . 9_544 120.000(8)
O1 Ba1 O1 . 9_545 60.000(8)
O1 Ba1 O1 . 9_554 120.000(8)
O1 Ba1 O1 . 9_555 60.000(8)
O1 Ba1 O1 5_445 5_455 90.000(16)
O1 Ba1 O1 5_445 5_545 90.000(16)
O1 Ba1 O1 5_445 5_555 180
O1 Ba1 O1 5_445 9_544 60.000(8)
O1 Ba1 O1 5_445 9_545 60.000(8)
O1 Ba1 O1 5_445 9_554 120.000(8)
O1 Ba1 O1 5_445 9_555 120.000(8)
O1 Ba1 O1 5_455 5_545 180
O1 Ba1 O1 5_455 5_555 90.000(16)
O1 Ba1 O1 5_455 9_544 120.000(8)
O1 Ba1 O1 5_455 9_545 120.000(8)
O1 Ba1 O1 5_455 9_554 60.000(8)
O1 Ba1 O1 5_455 9_555 60.000(8)
O1 Ba1 O1 5_545 5_555 90.000(16)
O1 Ba1 O1 5_545 9_544 60.000(8)
O1 Ba1 O1 5_545 9_545 60.000(8)
O1 Ba1 O1 5_545 9_554 120.000(8)
O1 Ba1 O1 5_545 9_555 120.000(8)
O1 Ba1 O1 5_555 9_544 120.000(8)
O1 Ba1 O1 5_555 9_545 120.000(8)
O1 Ba1 O1 5_555 9_554 60.000(8)
O1 Ba1 O1 5_555 9_555 60.000(8)
O1 Ba1 O1 9_544 9_545 90.000(16)
O1 Ba1 O1 9_544 9_554 90.000(16)
O1 Ba1 O1 9_544 9_555 180
O1 Ba1 O1 9_545 9_554 180
O1 Ba1 O1 9_545 9_555 90.000(16)
O1 Ba1 O1 9_554 9_555 90.000(16)
F1 Li1 F1 . 1_565 180
F1 Li1 F1 . 5_555 90
F1 Li1 F1 . 5_556 90
F1 Li1 F1 . 9_555 90
F1 Li1 F1 . 9_655 90
F1 Li1 F1 1_565 5_555 90
F1 Li1 F1 1_565 5_556 90
F1 Li1 F1 1_565 9_555 90
F1 Li1 F1 1_565 9_655 90
F1 Li1 F1 5_555 5_556 180
F1 Li1 F1 5_555 9_555 90
F1 Li1 F1 5_555 9_655 90
F1 Li1 F1 5_556 9_555 90
F1 Li1 F1 5_556 9_655 90
F1 Li1 F1 9_555 9_655 180
O1 Li1 O1 . 1_565 180
O1 Li1 O1 . 5_555 90
O1 Li1 O1 . 5_556 90
O1 Li1 O1 . 9_555 90
O1 Li1 O1 . 9_655 90
O1 Li1 O1 1_565 5_555 90
O1 Li1 O1 1_565 5_556 90
O1 Li1 O1 1_565 9_555 90
O1 Li1 O1 1_565 9_655 90
O1 Li1 O1 5_555 5_556 180
O1 Li1 O1 5_555 9_555 90
O1 Li1 O1 5_555 9_655 90
O1 Li1 O1 5_556 9_555 90
O1 Li1 O1 5_556 9_655 90
O1 Li1 O1 9_555 9_655 180
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ba1 O1 1_454 2.8263(8)
Ba1 O1 1_455 2.8263(8)
Ba1 O1 1_554 2.8263(8)
Ba1 O1 . 2.8263(8)
Ba1 O1 5_445 2.8263(8)
Ba1 O1 5_455 2.8263(8)
Ba1 O1 5_545 2.8263(8)
Ba1 O1 5_555 2.8263(8)
Ba1 O1 9_544 2.8263(8)
Ba1 O1 9_545 2.8263(8)
Ba1 O1 9_554 2.8263(8)
Ba1 O1 9_555 2.8263(8)
Li1 F1 . 1.9985(8)
Li1 F1 1_565 1.9985(8)
Li1 F1 5_555 1.9985(8)
Li1 F1 5_556 1.9985(8)
Li1 F1 9_555 1.9985(8)
Li1 F1 9_655 1.9985(8)
Li1 O1 . 1.9985(8)
Li1 O1 1_565 1.9985(8)
Li1 O1 5_555 1.9985(8)
Li1 O1 5_556 1.9985(8)
Li1 O1 9_555 1.9985(8)
Li1 O1 9_655 1.9985(8)
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 1519.25 1476.93 38.17 o
0 1 1 1588.71 1504.86 23.65 o
1 1 1 3434.85 3857.23 100.19 o
0 0 2 3286.75 3545.10 84.03 o
0 1 2 981.44 978.56 6.09 o
1 1 2 1090.04 1073.42 6.21 o
0 2 2 2042.24 2031.15 17.12 o
1 2 2 741.39 750.60 4.57 o
2 2 2 1435.11 1392.88 15.03 o
0 0 3 758.83 749.58 9.41 o
0 1 3 816.29 818.14 5.24 o
1 1 3 1397.11 1408.51 8.96 o
0 2 3 602.62 605.62 4.01 o
1 2 3 651.52 654.73 3.26 o
2 2 3 490.06 492.76 4.03 o
0 3 3 521.55 525.43 5.69 o
1 3 3 806.81 798.73 6.09 o
2 3 3 429.99 429.49 3.57 o
3 3 3 525.55 516.40 10.06 o
0 0 4 1074.71 1058.26 14.22 o
0 1 4 481.40 490.40 3.79 o
1 1 4 538.45 548.34 4.41 o
0 2 4 835.54 839.61 6.35 o
1 2 4 397.53 398.06 2.38 o
2 2 4 666.74 663.40 6.06 o
0 3 4 336.46 328.59 3.44 o
1 3 4 363.14 359.00 2.54 o
2 3 4 283.00 277.16 2.32 o
0 4 4 448.55 448.82 7.32 o
0 0 5 346.77 346.49 6.40 o
0 1 5 352.97 354.44 3.35 o
1 1 5 525.97 541.53 5.30 o
0 2 5 291.17 295.64 3.28 o
1 2 5 297.03 299.31 2.41 o
