#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008515.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_1008515
_chemical_name_systematic          'Vanadium oxide (5/9)'
_chemical_formula_structural       'V5 O9'
_chemical_formula_sum              'O9 V5'
_publ_section_title                'Valence ordering in V~5~O~9~ below 120K'
loop_
_publ_author_name
  'Le=Page, Y'
  'Bordet, P'
  'Marezio, M'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    92
_journal_year                      1991
_journal_page_first                380
_journal_page_last                 385
_cell_length_a                     7.0050(15)
_cell_length_b                     8.3629(15)
_cell_length_c                     10.9833(17)
_cell_angle_alpha                  91.98(2)
_cell_angle_beta                   108.34(2)
_cell_angle_gamma                  110.39(2)
_cell_volume                       564.9
_cell_formula_units_Z              4
_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
  V3+    3.200
  V4+    3.800
  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
  V1    V3+    2 i 0.74760(5) 0.00644(4) 0.75577(3) 1.  0 d
  V2    V3+    2 i 0.58784(5) 0.78814(4) 0.93148(3) 1.  0 d
  V3    V4+    2 i 0.43164(5) 0.56995(4) 0.11640(3) 1.  0 d
  V4    V4+    2 i 0.24718(5) 0.99531(4) 0.75262(3) 1.  0 d
  V5    V4+    2 i 0.09433(5) 0.79979(4) 0.91712(3) 1.  0 d
  V6    V4+    2 i 0.93607(5) 0.57808(4) 0.11016(3) 1.  0 d
  V7    V3+    2 i 0.93144(5) 0.21598(4) 0.57272(3) 1.  0 d
  V8    V3+    2 i 0.06263(5) 0.42146(4) 0.39242(3) 1.  0 d
  V9    V4+    2 i 0.40830(5) 0.19497(4) 0.56580(3) 1.  0 d
  V10   V4+    2 i 0.56156(5) 0.40927(4) 0.39304(3) 1.  0 d
  O1    O2-    2 i 0.48842(22) 0.91514(16) 0.29485(13) 1.  0 d
  O2    O2-    2 i 0.30436(21) 0.67990(16) 0.45289(13) 1.  0 d
  O3    O2-    2 i 0.35492(21) 0.86954(16) 0.87953(13) 1.  0 d
  O4    O2-    2 i 0.17669(22) 0.63287(16) 0.04236(13) 1.  0 d
  O5    O2-    2 i 0.20374(22) 0.96731(16) 0.05821(13) 1.  0 d
  O6    O2-    2 i 0.04505(22) 0.75165(16) 0.23477(13) 1.  0 d
  O7    O2-    2 i 0.86631(21) 0.53543(16) 0.40540(13) 1.  0 d
  O8    O2-    2 i 0.61988(22) 0.79688(16) 0.11262(13) 1.  0 d
  O9    O2-    2 i 0.47675(22) 0.57386(16) 0.28102(13) 1.  0 d
  O10   O2-    2 i 0.01656(22) 0.07691(16) 0.20866(13) 1.  0 d
  O11   O2-    2 i 0.19417(21) 0.32441(16) 0.04700(13) 1.  0 d
  O12   O2-    2 i 0.16692(22) 0.14495(16) 0.62349(13) 1.  0 d
  O13   O2-    2 i 0.32586(22) 0.36767(16) 0.46044(13) 1.  0 d
  O14   O2-    2 i 0.28420(22) 0.02054(16) 0.43551(13) 1.  0 d
  O15   O2-    2 i 0.45526(22) 0.24202(16) 0.26453(13) 1.  0 d
  O16   O2-    2 i 0.62805(21) 0.46083(16) 0.09261(13) 1.  0 d
  O17   O2-    2 i 0.87117(22) 0.18480(16) 0.38572(13) 1.  0 d
  O18   O2-    2 i 0.00911(22) 0.41016(16) 0.21031(13) 1.  0 d
_refine_ls_R_factor_all            0.027
_cod_database_code 1008515