###############################################################################
# Bokhimi, X.;Morales, A.;Pedraza, F. (2002)
# Journal of Solid State Chemistry 169, 176-181
# Crystallography and crystallite morphology of rutile synthesized at l\
#ow temperature
# 
# CIF by ICSD-for-WWW,  Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr)
# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html
###############################################################################

data_51930-ICSD
_database_code_ICSD                51930
_audit_creation_date               2004-10-01
_chemical_name_systematic
'Titanium oxide'
_chemical_formula_structural       
'Ti O2'
_chemical_formula_sum              
'O2 Ti1'
_publ_section_title                
'O2 Ti1'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Solid State Chemistry' 2002 169 176 181 JSSCBI
loop_
_publ_author_name
Bokhimi, X.;Morales, A.;Pedraza, F.
_cell_length_a                     4.6021(4)
_cell_length_b                     4.6021(4)
_cell_length_c                     2.9563(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       62.61
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 42/m n m'
_symmetry_Int_Tables_number        136
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
 1 'x,y,z'
 2 '1/2+x,1/2-y,1/2-z'
 3 '1/2+x,1/2-y,1/2+z'
 4 '1/2-y,1/2+x,1/2-z'
 5 '1/2-y,1/2+x,1/2+z'
 6 'y,x,-z'
 7 'y,x,z'
 8 'x,y,-z'
 9 '-x,-y,-z'
 10 '1/2-x,1/2+y,1/2+z'
 11 '1/2-x,1/2+y,1/2-z'
 12 '1/2+y,1/2-x,1/2+z'
 13 '1/2+y,1/2-x,1/2-z'
 14 '-y,-x,z'
 15 '-y,-x,-z'
 16 '-x,-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+     4.
O2-     -2.
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_B_iso_or_equiv
_atom_site_occupancy
Ti1 Ti4+ 2 a 0.0 0.0 0.0 0. 1.
O1 O2- 4 f 0.3025(3) 0.3025(3) 0.0 0. 1.
#End of data_51930-ICSD
