data_9805-ICSD
#©2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                9805
_audit_creation_date               1980/01/01
_audit_update_record               1998/06/26
_chemical_name_systematic          'Iron Titanium Oxide'
_chemical_formula_structural       'Fe Ti O3'
_chemical_formula_sum              'Fe1 O3 Ti1'
_chemical_name_mineral             Ilmenite
_publ_section_title
;
The Influence of Crystal Structure on the Photoresponse of Iron-
Titanium Oxide Electrodes
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Applied Crystallography' 1978 11 121 124 JACGAR
_publ_author_name
;
Morosin, B.;Baughman, R.J.;Ginley, D.S.;Butler, M.A.
;
_cell_length_a                     5.087(2)
_cell_length_b                     5.087(2)
_cell_length_c                     14.042(6)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       314.69
_cell_formula_units_Z              6
_symmetry_space_group_name_H-M     'R -3 H'
_symmetry_Int_Tables_number        148
_refine_ls_R_factor_all            0.049
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x-y, x, -z'
  2	'y, -x+y, -z'
  3	'-x, -y, -z'
  4	'-x+y, -x, z'
  5	'-y, x-y, z'
  6	'x, y, z'
  7	'x-y+2/3, x+1/3, -z+1/3'
  8	'x-y+1/3, x+2/3, -z+2/3'
  9	'y+2/3, -x+y+1/3, -z+1/3'
 10	'y+1/3, -x+y+2/3, -z+2/3'
 11	'-x+2/3, -y+1/3, -z+1/3'
 12	'-x+1/3, -y+2/3, -z+2/3'
 13	'-x+y+2/3, -x+1/3, z+1/3'
 14	'-x+y+1/3, -x+2/3, z+2/3'
 15	'-y+2/3, x-y+1/3, z+1/3'
 16	'-y+1/3, x-y+2/3, z+2/3'
 17	'x+2/3, y+1/3, z+1/3'
 18	'x+1/3, y+2/3, z+2/3'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+	2
O2-	-2
Ti4+	4
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_U_iso_or_equiv
Fe1 Fe2+ 6 c 0 0 0.1446(1) 1. 0 0.0063(3) 
Ti1 Ti4+ 6 c 0 0 0.3536(1) 1. 0 0.0052(5) 
O1 O2- 18 f 0.295(1) -.022(1) 0.2548(3) 1. 0 0.0071(9) 

#End of data_9805-ICSD


