#------------------------------------------------------------------------------
#$Date: 2014-07-11 15:35:18 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000345.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000345
_chemical_name_systematic          'Barium tetraoxooctafluorodivanadate'
_chemical_formula_structural       'Ba3 (V2 O4 F8)'
_chemical_formula_sum              'Ba3 F8 O4 V2'
_publ_section_title
;
Ba~3~V~2~O~4~F~8~:(V~4~(O,F)~20~)^8-^ tetrameric groups of octahedra
inserted in a tridimensional network of (FBa~4~) tetrahedra
;
loop_
_publ_author_name
  'Crosnier-Lopez, M P'
  'Duroy, H'
  'Fourquet, J L'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_coden_ASTM                ZAACAB
_journal_volume                    619
_journal_year                      1993
_journal_page_first                1597
_journal_page_last                 1602
_cell_length_a                     9.945(4)
_cell_length_b                     10.277(1)
_cell_length_c                     9.673(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       988.6
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n n m'
_symmetry_Int_Tables_number        58
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  V5+    5.000
  O2-   -2.000
  F1-   -1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ba1   Ba2+   4 f 0. 0.5 0.2537(1) 1.  0 d
  Ba2   Ba2+   4 g 0.2040(1) 0.2168(1) 0. 1.  0 d
  Ba3   Ba2+   4 g 0.6639(1) 0.3496(1) 0. 1.  0 d
  V1    V5+    8 h 0.3643(2) 0.3937(2) 0.3030(2) 1.  0 d
  O1    O2-    4 e 0. 0. 0.1358(11) 1.  0 d
  F1    F1-    4 g 0.7166(8) 0.5863(8) 0.5 1.  0 d
  F2    F1-    4 g 0.4615(9) 0.1413(9) 0. 1.  0 d
  F3    F1-    4 g 0.1431(8) 0.4668(7) 0. 1.  0 d
  O2    O2-    8 h 0.1930(6) 0.3136(5) 0.2712(7) 0.25  0 d
  F4    F1-    8 h 0.1930(6) 0.3136(5) 0.2712(7) 0.75  0 d
  O3    O2-    8 h 0.0669(6) 0.7451(7) 0.1402(8) 0.25  0 d
  F5    F1-    8 h 0.0669(6) 0.7451(7) 0.1402(8) 0.75  0 d
  O4    O2-    8 h 0.4106(6) 0.3908(8) 0.1356(8) 1.  0 d
  F6    F1-    8 h 0.2608(5) 0.5580(5) 0.2755(7) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ba1   0.0089(3) 0.0002(3) 0. 0.0098(2) 0. 0.0479(6)
  Ba2   0.0171(3) 0.0031(3) 0. 0.0132(3) 0. 0.0105(4)
  Ba3   0.0178(4) 0.0014(3) 0. 0.0144(3) 0. 0.0169(4)
  V1    0.0188(7) 0.0039(6) 0.0030(7) 0.0146(6) 0.0001(7) 0.0169(9)
  O1    0.0291(42) 0.0217(53) 0. 0.0514(54) 0. 0.0139(46)
  F1    0.0140(36) 0.0028(31) 0. 0.0173(37) 0. 0.0168(43)
  F2    0.0242(45) -0.0028(37) 0. 0.0257(44) 0. 0.0228(53)
  F3    0.0153(36) -0.0028(29) 0. 0.0155(37) 0. 0.0287(51)
  O2    0.0155(25) -0.003(2) -0.0033(26) 0.0115(23) 0.0002(23) 0.0201(38)
  F4    0.0155(25) -0.003(2) -0.0033(26) 0.0115(23) 0.0002(23) 0.0201(38)
  O3    0.0241(30) -0.0061(27) -0.0033(31) 0.0274(32) 0.0041(29) 0.0264(38)
  F5    0.0241(30) -0.0061(27) -0.0033(31) 0.0274(32) 0.0041(29) 0.0264(38)
  O4    0.0236(32) -0.0004(29) 0.0023(30) 0.0392(37) -0.0011(33) 0.0235(39)
  F6    0.0184(25) -0.0040(21) -0.0056(25) 0.0103(22) 0.0014(24) 0.0178(32)
_refine_ls_R_factor_all            0.033
_cod_database_code 1000345
_journal_paper_doi 10.1002/zaac.19936190915