data_9161-ICSD
#©2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                9161
_audit_creation_date               1980/01/01
_audit_update_record               2007/08/01
_chemical_name_systematic          'Titanium Oxide'
_chemical_formula_structural       'Ti O2'
_chemical_formula_sum              'O2 Ti1'
_chemical_name_mineral             Rutile
_publ_section_title
;
Rutile-type compounds. VI. Si O2, Ge O2 and a comparison with other 
rutile-type structures
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica B (24,1968-38,1982)' 1971 27 2133 2139 ACBCAR
2 'Acta Crystallographica (1,1948-23,1967)' 1956 9 515 515 ACCRA9
3 'Acta Crystallographica (1,1948-23,1967)' 1958 11 488 488 ACCRA9
4 'Golden Book of Phase Transitions, Wroclaw' 2002 1 1 123 GBOPT5
_publ_author_name                  'Baur, W.H.;Khan, A.A.'
_cell_length_a                     4.5941(1)
_cell_length_b                     4.5941(1)
_cell_length_c                     2.9589(1)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       62.45
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 42/m n m'
_symmetry_Int_Tables_number        136
_refine_ls_R_factor_all            0.056
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'-y+1/2, x+1/2, -z+1/2'
  2	'y+1/2, -x+1/2, -z+1/2'
  3	'y, x, -z'
  4	'-y, -x, -z'
  5	'y+1/2, -x+1/2, z+1/2'
  6	'-y+1/2, x+1/2, z+1/2'
  7	'-y, -x, z'
  8	'y, x, z'
  9	'x+1/2, -y+1/2, -z+1/2'
 10	'-x+1/2, y+1/2, -z+1/2'
 11	'x, y, -z'
 12	'-x, -y, -z'
 13	'-x+1/2, y+1/2, z+1/2'
 14	'x+1/2, -y+1/2, z+1/2'
 15	'-x, -y, z'
 16	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
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
Ti1 Ti4+ 2 a 0 0 0 1. 0 
O1 O2- 4 f 0.3057(7) 0.3057(7) 0 1. 0 

#End of data_9161-ICSD


