#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008070.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_1008070
_chemical_name_systematic
;
Iron vanadium oxide (.8/1.3/4) - prepared at 70kbar and 1273K
;
_chemical_formula_structural       'Fe0.75 V0.75 V0.5 O4'
_chemical_formula_sum            'Fe0.75 O4 V1.25'
_[local]_cod_chemical_formula_sum_orig 'Fe.75 O4 V1.25'
_publ_section_title
;
Etude des phases du systeme Fe V O~4~ - V O~2~, obtenues par synthese
hydrothermale a 70 kbar et 1273k
;
loop_
_publ_author_name
  'Muller, J'
  'Joubert, J C'
  'Marezio, M'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    18
_journal_year                      1976
_journal_page_first                357
_journal_page_last                 362
_cell_length_a                     4.49
_cell_length_b                     5.55
_cell_length_c                     4.88
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       121.6
_cell_formula_units_Z              2
_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
  V5+    4.600
  Fe3+   3.000
  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
  V1    V5+    2 i 0.9996(2) 0.1700(2) 0.2524(2) 0.625  0 d
  Fe1   Fe3+   2 i 0.9996(2) 0.1700(2) 0.2524(2) 0.375  0 d
  V2    V5+    2 i 0.4997(2) 0.6697(2) 0.2475(2) 0.625  0 d
  Fe2   Fe3+   2 i 0.4997(2) 0.6697(2) 0.2475(2) 0.375  0 d
  O1    O2-    2 i 0.2659(7) 0.3790(6) 0.4160(6) 1.  0 d
  O2    O2-    2 i 0.2306(7) 0.1190(6) 0.9151(6) 1.  0 d
  O3    O2-    2 i 0.2658(7) 0.6215(6) 0.9154(6) 1.  0 d
  O4    O2-    2 i 0.7635(7) 0.1206(6) 0.5848(6) 1.  0 d
_refine_ls_R_factor_all            0.048