data_15409-ICSD
#©2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                15409
_audit_creation_date               1980/01/01
_audit_update_record               2006/04/01
_chemical_name_systematic          'Titanium Oxide'
_chemical_formula_structural       'Ti O2'
_chemical_formula_sum              'O2 Ti1'
_chemical_name_mineral             Brookite
_publ_section_title
;
Atomabstaende und Bindungswinkel im Brookit, Ti O2
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica (1,1948-23,1967)' 1961 14 214 216 ACCRA9
2
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, 
Kristallchemie (-144,1977)
;
 1959 111 401 401 ZEKGAX
3 'Golden Book of Phase Transitions, Wroclaw' 2002 1 1 123 GBOPT5
_publ_author_name                  'Baur, W.H.'
_cell_length_a                     9.184
_cell_length_b                     5.447
_cell_length_c                     5.145
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       257.38
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_Int_Tables_number        61
_refine_ls_R_factor_all            0.05
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x+1/2, y, -z+1/2'
  2	'x, -y+1/2, z+1/2'
  3	'-x+1/2, y+1/2, z'
  4	'-x, -y, -z'
  5	'-x+1/2, -y, z+1/2'
  6	'-x, y+1/2, -z+1/2'
  7	'x+1/2, -y+1/2, -z'
  8	'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
_atom_site_B_iso_or_equiv
Ti1 Ti4+ 8 c 0.1290(4) 0.0972(8) 0.8629(8) 1. 0 0.82 
O1 O2- 8 c 0.0101(8) 0.1486(15) 0.1824(15) 1. 0 1.05 
O2 O2- 8 c 0.2304(8) 0.1130(15) 0.5371(15) 1. 0 1.05 

#End of data_15409-ICSD


