#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008196.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_1008196
_chemical_name_systematic          'TITANIUM OXIDE (7/13)'
_chemical_formula_structural       'TI7 O13'
_chemical_formula_sum              'O13 Ti7'
_publ_section_title
;
Structural chemistry of the Magneli phases Ti~n~ O~(2n-1)~, 4<=n<=9
;
loop_
_publ_author_name
  'le=Page, Y'
  'Strobel, P'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    44
_journal_year                      1982
_journal_page_first                273
_journal_page_last                 281
_cell_length_a                     5.537(1)
_cell_length_b                     7.132(1)
_cell_length_c                     38.151(8)
_cell_angle_alpha                  66.70(1)
_cell_angle_beta                   57.12(1)
_cell_angle_gamma                  108.50(2)
_cell_volume                       841.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'I -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2-y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ti0    0.000
  O0     0.000
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
  Ti1   Ti0    2 a 0. 0. 0. 1.  0 d
  Ti2   Ti0    4 i 0.02289(24) 0.01798(17) 0.07288(3) 1.  0 d
  Ti3   Ti0    4 i 0.05373(23) 0.05037(16) 0.14620(3) 1.  0 d
  Ti4   Ti0    4 i 0.09013(23) 0.04081(16) 0.22389(3) 1.  0 d
  Ti5   Ti0    2 c 0. 0.5 0. 1.  0 d
  Ti6   Ti0    4 i 0.02534(24) 0.51812(17) 0.07388(4) 1.  0 d
  Ti7   Ti0    4 i 0.04851(23) 0.54356(16) 0.14797(3) 1.  0 d
  Ti8   Ti0    4 i 0.09374(23) 0.54566(16) 0.22168(3) 1.  0 d
  O1    O0     4 i -0.0163(9) 0.6883(6) 0.02573(13) 1.  0 d
  O2    O0     4 i -0.0101(9) 0.6993(6) 0.10149(14) 1.  0 d
  O3    O0     4 i -0.0736(9) 0.6742(6) 0.18849(13) 1.  0 d
  O4    O0     4 i 0.0306(9) 0.3227(6) 0.04987(13) 1.  0 d
  O5    O0     4 i 0.0594(9) 0.3402(6) 0.12404(13) 1.  0 d
  O6    O0     4 i 0.0336(9) 0.3155(6) 0.20471(13) 1.  0 d
  O7    O0     4 i 0.6002(9) 0.8098(6) 0.00662(13) 1.  0 d
  O8    O0     4 i 0.6147(9) 0.8255(6) 0.08371(14) 1.  0 d
  O9    O0     4 i 0.6411(9) 0.8441(6) 0.15710(13) 1.  0 d
  O10   O0     4 i 0.6219(9) 0.8418(6) 0.23535(13) 1.  0 d
  O11   O0     4 i 0.4061(9) 0.1927(6) 0.07037(13) 1.  0 d
  O12   O0     4 i 0.4158(9) 0.1926(6) 0.14683(13) 1.  0 d
  O13   O0     4 i 0.4448(9) 0.1816(6) 0.22180(13) 1.  0 d
_refine_ls_R_factor_all            0.036