#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$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
loop_
_publ_author_name
'Le Page, Y'
'Bordet, P'
'Marezio, M'
_publ_section_title              'Valence ordering in V₅O₉ below 120K'
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              380
_journal_page_last               385
_journal_paper_doi               10.1016/0022-4596(91)90346-J
_journal_volume                  92
_journal_year                    1991
_chemical_formula_structural     'V5 O9'
_chemical_formula_sum            'O9 V5'
_chemical_name_systematic        'Vanadium oxide (5/9)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1 (-1/2*x+1/2*z,-y,1/2*x+1/2*z)'
_symmetry_space_group_name_H-M   'B -1'
_cell_angle_alpha                91.91(2)
_cell_angle_beta                 108.39(2)
_cell_angle_gamma                110.50(2)
_cell_formula_units_Z            4
_cell_length_a                   7.002(2)
_cell_length_b                   8.3516(20)
_cell_length_c                   10.9052(23)
_cell_volume                     559.4
_refine_ls_R_factor_all          0.028
_cod_database_code               1008536
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_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_type_symbol
_atom_type_oxidation_number
V4+ 3.600
O2- -2.000
