#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002863.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_2002863
_chemical_name_systematic          'Barium copper divanadate'
_chemical_formula_structural       'Ba Cu (V2 O7)'
_chemical_formula_sum              'Ba Cu O7 V2'
_publ_section_title
;
Ba Cu V2 O7: Das letzte Glied in der Reihe M Cu V2 O7 (M= Mg2+, Ca2+,
Sr2+, Ba2+)
;
loop_
_publ_author_name
  'Vogt, R'
  'Mueller-Buschbaum, Hk'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_volume                    171
_journal_year                      1991
_journal_page_first                L35
_journal_page_last                 L39
_cell_length_a                     15.0511(69)
_cell_length_b                     5.5136(24)
_cell_length_c                     7.5134(17)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       623.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Cu2+   2.000
  V5+    5.000
  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+   4 c 0.2997(1) 0.25 0.8824(3) 1.  0 d
  Cu1   Cu2+   4 c 0.3663(2) 0.25 0.3864(7) 1.  0 d
  V1    V5+    4 c 0.5915(3) 0.25 0.8858(10) 1.  0 d
  V2    V5+    4 c 0.1082(3) 0.25 0.1445(7) 1.  0 d
  O1    O2-    4 c 0.507(1) 0.25 0.418(2) 1.  0 d
  O2    O2-    4 c 0.629(1) 0.25 0.120(3) 1.  0 d
  O3    O2-    4 c 0.486(2) 0.25 0.867(4) 1.  0 d
  O4    O2-    8 d 0.640(1) 0.498(3) 0.797(2) 1.  0 d
  O5    O2-    8 d 0.336(1) 0.503(3) 0.565(2) 1.  0 d
_refine_ls_R_factor_all            0.045
_cod_database_code 2002863