#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1000094.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_1000094
_chemical_name_systematic          'Nickel divanadium oxide'
_chemical_formula_structural       'Ni V2 O6'
_chemical_formula_sum              'Ni O6 V2'
_publ_section_title
;
Structure determination of NiV~2~O~6~ from X-ray powder diffraction : a
rutile-ramsdellite intergrowth
;
loop_
_publ_author_name
  'Le Bail, A'
  'Lafontaine, M A'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    27
_journal_year                      1990
_journal_page_first                671
_journal_page_last                 680
_cell_length_a                     7.130(1)
_cell_length_b                     4.791(1)
_cell_length_c                     8.825(2)
_cell_angle_alpha                  90.16(1)
_cell_angle_beta                   102.13(1)
_cell_angle_gamma                  94.19(1)
_cell_volume                       293.9
_cell_formula_units_Z              3
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ni2+   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
  Ni1   Ni2+   1 a 0. 0. 0. 1.  0 d
  Ni2   Ni2+   2 i -0.0140(4) -0.0131(6) 0.3315(3) 1.  0 d
  V1    V5+    2 i 0.4192(5) 0.8826(6) 0.2334(5) 0.88  0 d
  V2    V5+    2 i 0.7217(36) 0.4257(51) 0.8044(27) 0.12  0 d
  V3    V5+    2 i 0.7158(4) 0.4551(6) 0.4677(3) 1.  0 d
  V4    V5+    2 i 0.7145(4) 0.4522(6) 0.1109(4) 1.  0 d
  O1    O2-    2 i 0.1678(12) 0.3478(15) -0.0022(9) 1.  0 d
  O2    O2-    2 i 0.1673(12) 0.3500(15) 0.3837(12) 1.  0 d
  O3    O2-    2 i 0.2050(12) 0.3706(16) 0.7020(11) 1.  0 d
  O4    O2-    2 i 0.1751(10) 0.8718(15) 0.2009(11) 1.  0 d
  O5    O2-    2 i 0.1580(11) 0.8247(15) 0.5219(10) 1.  0 d
  O6    O2-    2 i 0.1566(11) 0.8382(14) 0.8624(11) 1.  0 d
  O7    O2-    2 i 0.5263(11) 0.2192(16) 0.2486(12) 1.  0 d
  O8    O2-    2 i 0.5317(10) 0.2700(14) 0.5814(10) 1.  0 d
  O9    O2-    2 i 0.5176(11) 0.2822(14) 0.9256(11) 1.  0 d
_refine_ls_R_factor_all            0.043
_cod_database_code 1000094