#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008198.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_1008198
_chemical_name_systematic          'TITANIUM OXIDE (9/17)'
_chemical_formula_structural       'TI9 O17'
_chemical_formula_sum              'O17 Ti9'
_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                     5.524(1)
_cell_length_b                     7.142(1)
_cell_length_c                     50.03(1)
_cell_angle_alpha                  66.41(1)
_cell_angle_beta                   57.20(1)
_cell_angle_gamma                  108.53(1)
_cell_volume                       1094.7
_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 0.01284(8) 0.01106(6) 0.057340(9) 1.  0 d
  Ti3   Ti0    4 i 0.03725(8) 0.02811(6) 0.113550(9) 1.  0 d
  Ti4   Ti0    4 i 0.06027(8) 0.05701(6) 0.170150(9) 1.  0 d
  Ti5   Ti0    4 i 0.09266(8) 0.04166(6) 0.229840(9) 1.  0 d
  Ti6   Ti0    2 c 0. 0.5 0. 1.  0 d
  Ti7   Ti0    4 i 0.02191(8) 0.51380(6) 0.057080(9) 1.  0 d
  Ti8   Ti0    4 i 0.03915(8) 0.52960(6) 0.114290(9) 1.  0 d
  Ti9   Ti0    4 i 0.05638(8) 0.54882(6) 0.171600(9) 1.  0 d
  Ti10  Ti0    4 i 0.09580(8) 0.54775(6) 0.228110(9) 1.  0 d
  O1    O0     4 i 0.9956(3) 0.69378(24) 0.01865(3) 1.  0 d
  O2    O0     4 i 0.9996(3) 0.70035(24) 0.07726(4) 1.  0 d
  O3    O0     4 i 0.0026(3) 0.70937(25) 0.13528(4) 1.  0 d
  O4    O0     4 i 0.9292(3) 0.67779(25) 0.20287(4) 1.  0 d
  O5    O0     4 i 0.0144(3) 0.31481(24) 0.03964(3) 1.  0 d
  O6    O0     4 i 0.0369(3) 0.33014(24) 0.09674(3) 1.  0 d
  O7    O0     4 i 0.0655(3) 0.34573(24) 0.15317(4) 1.  0 d
  O8    O0     4 i 0.0366(3) 0.31665(24) 0.21516(3) 1.  0 d
  O9    O0     4 i 0.6069(3) 0.80771(24) 0.00511(3) 1.  0 d
  O10   O0     4 i 0.6180(3) 0.81943(25) 0.06302(3) 1.  0 d
  O11   O0     4 i 0.6283(3) 0.83343(25) 0.12169(4) 1.  0 d
  O12   O0     4 i 0.6456(3) 0.84786(25) 0.17851(4) 1.  0 d
  O13   O0     4 i 0.6226(3) 0.84322(24) 0.23860(3) 1.  0 d
  O14   O0     4 i 0.4057(3) 0.20318(25) 0.05274(3) 1.  0 d
  O15   O0     4 i 0.4148(3) 0.20198(25) 0.11185(3) 1.  0 d
  O16   O0     4 i 0.4225(3) 0.19848(24) 0.17058(3) 1.  0 d
  O17   O0     4 i 0.4479(3) 0.18366(25) 0.22803(3) 1.  0 d
_refine_ls_R_factor_all            0.025