#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008515.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
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'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.98(2)
_cell_angle_beta                 108.34(2)
_cell_angle_gamma                110.39(2)
_cell_formula_units_Z            4
_cell_length_a                   7.0050(15)
_cell_length_b                   8.3629(15)
_cell_length_c                   10.9833(17)
_cell_volume                     564.9
_refine_ls_R_factor_all          0.027
_cod_database_code               1008515
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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 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
loop_
_atom_type_symbol
_atom_type_oxidation_number
V3+ 3.200
V4+ 3.800
O2- -2.000
