#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008070.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
loop_
_publ_author_name
'Muller, J'
'Joubert, J C'
'Marezio, M'
_publ_section_title
;
Etude des phases du systeme Fe V O₄ - V O₂, obtenues par synthese
hydrothermale a 70 kbar et 1273k
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              357
_journal_page_last               362
_journal_paper_doi               10.1016/0022-4596(76)90118-3
_journal_volume                  18
_journal_year                    1976
_chemical_formula_structural     'Fe0.75 V0.75 V0.5 O4'
_chemical_formula_sum            'Fe0.75 O4 V1.25'
_chemical_name_systematic
;
Iron vanadium oxide (.8/1.3/4) - prepared at 70kbar and 1273K
;
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.49
_cell_length_b                   5.55
_cell_length_c                   4.88
_cell_volume                     121.6
_exptl_crystal_pressure_history  'prepared at 70kbar'
_exptl_crystal_thermal_history   'prepared at 70kbar and 1273K'
_refine_ls_R_factor_all          0.048
_cod_original_formula_sum        'Fe.75 O4 V1.25'
_cod_database_code               1008070
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 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
loop_
_atom_type_symbol
_atom_type_oxidation_number
V5+ 4.600
Fe3+ 3.000
O2- -2.000
