#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008121.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_1008121
loop_
_publ_author_name
'Grey, I E'
'Anne, M'
'Collomb, A'
'Muller, J'
'Marezio, M'
_publ_section_title
;
The Crystal Structure of a New Mixed Oxide of Iron and Vanadium, (Fe
V)₁₈ O₃₅
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              219
_journal_page_last               227
_journal_paper_doi               10.1016/0022-4596(81)90087-6
_journal_volume                  37
_journal_year                    1981
_chemical_formula_structural     'Fe6.5 V11.5 O35'
_chemical_formula_sum            'Fe6.5 O35 V11.5'
_chemical_name_systematic        'Iron(III) vanadium oxide (6.5/11.5/35)'
_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                100.52(5)
_cell_angle_beta                 94.35(5)
_cell_angle_gamma                98.85(4)
_cell_formula_units_Z            1
_cell_length_a                   10.209(3)
_cell_length_b                   9.387(3)
_cell_length_c                   6.564(2)
_cell_volume                     607.6
_refine_ls_R_factor_all          0.038
_cod_database_code               1008121
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
Fe1 Fe3+ 2 i 0.38198(5) 0.00505(5) 0.34189(8) 0.8 0 d
V1 V3+ 2 i 0.38198(5) 0.00505(5) 0.34189(8) 0.2 0 d
Fe2 Fe3+ 2 i 0.41738(5) 0.30556(6) 0.20229(9) 0.8 0 d
V2 V3+ 2 i 0.41738(5) 0.30556(6) 0.20229(9) 0.2 0 d
V3 V5+ 2 i 0.70031(6) 0.00284(6) 0.16619(9) 1. 0 d
V4 V5+ 2 i 0.50781(6) 0.68489(6) 0.29032(9) 1. 0 d
V5 V5+ 2 i 0.10557(6) 0.30164(6) 0.38373(9) 1. 0 d
Fe3 Fe3+ 2 i 0.01298(7) 0.93745(7) 0.25177(14) 0.5 0 d
V6 V4+ 2 i 0.01298(7) 0.93745(7) 0.25177(14) 0.5 0 d
Fe4 Fe3+ 2 i 0.81805(5) 0.64649(6) 0.09079(8) 0.8 0 d
V7 V3+ 2 i 0.81805(5) 0.64649(6) 0.09079(8) 0.2 0 d
Fe5 Fe3+ 2 i 0.78192(7) 0.37963(6) 0.27240(9) 0.35 0 d
V8 V4+ 2 i 0.78192(7) 0.37963(6) 0.27240(9) 0.65 0 d
V9 V4+ 2 i 0.18551(6) 0.71694(6) 0.21951(9) 1. 0 d
O1 O2- 1 a 0. 0. 0. 1. 0 d
O2 O2- 2 i 0.4315(3) 0.5232(3) 0.3132(4) 1. 0 d
O3 O2- 2 i 0.0024(3) 0.7301(3) 0.1513(4) 1. 0 d
O4 O2- 2 i 0.6064(3) 0.3418(3) 0.2416(5) 1. 0 d
O5 O2- 2 i 0.9879(3) 0.3871(3) 0.3109(4) 1. 0 d
O6 O2- 2 i 0.8084(3) 0.5950(3) 0.3788(4) 1. 0 d
O7 O2- 2 i 0.4046(3) 0.2252(3) 0.4674(4) 1. 0 d
O8 O2- 2 i 0.1927(3) 0.6512(3) 0.4332(4) 1. 0 d
O9 O2- 2 i 0.3860(3) 0.0807(3) 0.0776(4) 1. 0 d
O10 O2- 2 i 0.3840(3) 0.7852(3) 0.2255(4) 1. 0 d
O11 O2- 2 i 0.1923(3) 0.5625(3) 0.9919(4) 1. 0 d
O12 O2- 2 i 0.7808(3) 0.1679(3) 0.1474(4) 1. 0 d
O13 O2- 2 i 0.1974(2) 0.9274(3) 0.3016(4) 1. 0 d
O14 O2- 2 i 0.0327(3) 0.1318(3) 0.4300(4) 1. 0 d
O15 O2- 2 i 0.8128(3) 0.8962(3) 0.2263(4) 1. 0 d
O16 O2- 2 i 0.6127(3) 0.6631(3) 0.0936(4) 1. 0 d
O17 O2- 2 i 0.5875(3) 0.0171(3) 0.3575(4) 1. 0 d
O18 O2- 2 i 0.2113(3) 0.2951(3) 0.1843(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
V3+ 3.000
V5+ 5.000
V4+ 4.000
O2- -2.000
