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#$Date: 2014-07-11 15:35:18 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008514.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_1008514
_chemical_name_systematic          'Caesium titanium oxide (1.1/8/16)'
_chemical_formula_structural       'Cs1.1 Ti8 O16'
_chemical_formula_sum              'Cs1.1 O16 Ti8'
_publ_section_title
;
Three-dimensional/one-dimensional transition in the Cs^+^ sublattice of
the mixed valence CsTi~8~O~1~6 hollandite: structures at 297 and 673K
;
loop_
_publ_author_name
  'Fanchon, E'
  'Hodeau, J L'
  'Vicat, J'
  'Watts, J A'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    92
_journal_year                      1991
_journal_page_first                88
_journal_page_last                 100
_cell_length_a                     10.317(7)
_cell_length_b                     10.317(7)
_cell_length_c                     2.980(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       317.2
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'I 4/m'
_symmetry_Int_Tables_number        87
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-y,x,z'
  'y,-x,z'
  '-x,-y,-z'
  'x,y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cs1+   1.000
  Ti4+   3.862
  O2-   -2.000
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
  Cs1   Cs1+   2 b 0. 0. 0.5 0.550(5)  0 d
  Ti1   Ti4+   8 h 0.3491(2) 0.1659(2) 0. 1.  0 d
  O1    O2-    8 h 0.1583(8) 0.2078(8) 0. 1.  0 d
  O2    O2-    8 h 0.5383(8) 0.1649(8) 0. 1.  0 d
_refine_ls_R_factor_all            0.109
_cod_database_code 1008514
_journal_paper_doi 10.1016/0022-4596(91)90245-D