#------------------------------------------------------------------------------
#$Date: 2014-07-11 16:35:18 +0200 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008536.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_1008536
_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                     7.002(2)
_cell_length_b                     8.3516(20)
_cell_length_c                     10.9052(23)
_cell_angle_alpha                  91.91(2)
_cell_angle_beta                   108.39(2)
_cell_angle_gamma                  110.50(2)
_cell_volume                       559.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'B -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
  '1/2+x,y,1/2+z'
  '1/2-x,-y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  V4+    3.600
  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    V4+    2 f 0.75 0. 0.75 1.  0 d
  V2    V4+    4 i 0.57992(7) 0.79196(5) 0.92499(4) 1.  0 d
  V3    V4+    4 i 0.43492(7) 0.57526(5) 0.11119(4) 1.  0 d
  V4    V4+    2 f 0.25 0. 0.75 1.  0 d
  V5    V4+    4 i 0.08668(7) 0.79704(5) 0.92329(4) 1.  0 d
  V6    V4+    4 i 0.93541(7) 0.57951(5) 0.10855(4) 1.  0 d
  O1    O2-    4 i 0.4864(3) 0.92074(22) 0.29249(17) 1.  0 d
  O2    O2-    4 i 0.3027(3) 0.67735(21) 0.45282(17) 1.  0 d
  O3    O2-    4 i 0.3440(3) 0.86266(21) 0.87832(17) 1.  0 d
  O4    O2-    4 i 0.1759(3) 0.63329(21) 0.04135(16) 1.  0 d
  O5    O2-    4 i 0.2119(3) 0.97698(21) 0.06285(16) 1.  0 d
  O6    O2-    4 i 0.0485(3) 0.75928(21) 0.23640(16) 1.  0 d
  O7    O2-    4 i 0.8721(3) 0.54041(20) 0.40543(16) 1.  0 d
  O8    O2-    4 i 0.6197(3) 0.80036(21) 0.10888(16) 1.  0 d
  O9    O2-    4 i 0.4820(3) 0.58155(21) 0.28150(17) 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
  V1    0.0560(23) 0.0304(18) 0.0187(18) 0.0598(22) 0.0097(17) 0.0604(22)
  V2    0.0484(17) 0.0218(13) 0.0222(13) 0.0491(16) 0.0133(12) 0.0529(15)
  V3    0.0461(15) 0.0226(12) 0.0141(12) 0.0473(15) 0.0049(11) 0.0462(15)
  V4    0.0517(23) 0.0259(18) 0.0279(18) 0.0539(22) 0.0230(17) 0.0605(22)
  V5    0.0514(17) 0.0249(13) 0.0285(13) 0.0484(16) 0.0256(12) 0.0656(16)
  V6    0.0417(15) 0.0149(12) 0.0183(12) 0.0478(15) 0.0080(11) 0.0431(15)
  O1    0.073(7) 0.041(5) 0.038(5) 0.085(6) 0.031(5) 0.081(7)
  O2    0.056(6) 0.025(5) 0.022(5) 0.065(6) 0.020(5) 0.069(6)
  O3    0.064(6) 0.038(5) 0.036(5) 0.077(6) 0.031(5) 0.080(6)
  O4    0.049(6) 0.029(5) 0.021(5) 0.066(6) 0.020(5) 0.060(6)
  O5    0.076(7) 0.020(5) 0.027(5) 0.060(6) 0.007(5) 0.061(6)
  O6    0.080(7) 0.029(5) 0.029(5) 0.068(6) 0.012(5) 0.065(6)
  O7    0.063(6) 0.025(5) 0.028(5) 0.056(6) 0.012(5) 0.067(6)
  O8    0.078(7) 0.023(5) 0.026(5) 0.067(6) 0.013(5) 0.058(6)
  O9    0.076(7) 0.028(5) 0.023(5) 0.074(6) 0.018(5) 0.064(6)
_refine_ls_R_factor_all            0.028
_cod_database_code 1008536
_journal_paper_doi 10.1016/0022-4596(91)90346-J