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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1004116.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_1004116
_chemical_name_systematic          'Dibarium oxovanadium(IV) bis(vanadate(V))'
_chemical_formula_structural       'Ba2 (V O) (V O4)2'
_chemical_formula_sum              'Ba2 O9 V3'
_publ_section_title
;
Crystal structure and characterization of Ba2 V3 O9: a vanadyl(IV)
vanadate containing rutile-like chains of V O6 octahedra
;
loop_
_publ_author_name
  'Dhaussy, A-C'
  'Abraham, F'
  'Mentre, O'
  'Steinfink, H'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    126
_journal_year                      1996
_journal_page_first                328
_journal_page_last                 335
_cell_length_a                     9.302(1)
_cell_length_b                     5.969(1)
_cell_length_c                     8.118(1)
_cell_angle_alpha                  90
_cell_angle_beta                   113.96(1)
_cell_angle_gamma                  90
_cell_volume                       411.9
_cell_formula_units_Z              2
_exptl_crystal_density_meas        4.65
_symmetry_space_group_name_H-M     'P 1 21/m 1'
_symmetry_Int_Tables_number        11
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
  'x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  V5+    5.000
  V4+    4.000
  O2-   -2.000
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+   2 e 0.58821(3) 0.25 0.19377(4) 1.  0 d
  Ba2   Ba2+   2 e 0.76547(3) 0.25 0.78224(4) 1.  0 d
  V1    V5+    2 e 0.32357(8) 0.25 0.52905(10) 1.  0 d
  V2    V5+    2 e 0.18540(9) 0.25 0.92363(10) 1.  0 d
  V3    V4+    4 f 0.98928(16) 0.03453(18) 0.47520(16) 0.5  0 d
  O1    O2-    4 f 0.3047(3) 0.0236(4) -0.0083(3) 1.  0 d
  O2    O2-    4 f 0.2088(3) 0.0050(4) 0.4918(3) 1.  0 d
  O3    O2-    2 e 0.4228(6) 0.25 0.3991(6) 1.  0 d
  O4    O2-    2 e 0.0681(5) 0.25 0.0310(6) 1.  0 d
  O5    O2-    2 e 0.4537(4) 0.25 0.7435(5) 1.  0 d
  O6    O2-    2 e 0.9283(4) 0.25 0.3286(5) 1.  0 d
  O7    O2-    2 e 0.0618(4) 0.25 0.6790(4) 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   0.0081(1) 0. 0.0037(1) 0.0099(1) 0. 0.0096(1)
  Ba2   0.0153(1) 0. 0.0098(1) 0.0209(1) 0. 0.0139(1)
  V1    0.0070(3) 0. 0.0043(3) 0.0060(3) 0. 0.0097(3)
  V2    0.0074(3) 0. 0.0018(2) 0.0087(3) 0. 0.0064(3)
  V3    0.0064(5) -0.0013(4) 0.0021(5) 0.0054(6) -0.0011(4) 0.0078(6)
  O1    0.0167(11) 0.0019(8) 0.0026(10) 0.0088(9) 0.0017(8) 0.0117(10)
  O2    0.0074(9) -0.0009(7) 0.0051(9) 0.0081(9) -0.0010(8) 0.0180(11)
  O3    0.0348(25) 0. 0.0278(22) 0.0276(21) 0. 0.0311(24)
  O4    0.0171(19) 0. 0.0110(16) 0.0566(30) 0. 0.0154(18)
  O5    0.0102(15) 0. -0.0014(13) 0.0166(16) 0. 0.0155(16)
  O6    0.0090(14) 0. 0.0036(12) 0.0125(14) 0. 0.0107(14)
  O7    0.0116(14) 0. 0.0016(11) 0.0076(12) 0. 0.0077(13)
_refine_ls_R_factor_all            0.025
_cod_database_code 1004116