#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$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
loop_
_publ_author_name
'Fanchon, E'
'Hodeau, J L'
'Vicat, J'
'Watts, J A'
_publ_section_title
;
Three-dimensional/one-dimensional transition in the Cs⁺ sublattice of
the mixed valence CsTi₈O₁6 hollandite: structures at 297 and 673K
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              88
_journal_page_last               100
_journal_paper_doi               10.1016/0022-4596(91)90245-D
_journal_volume                  92
_journal_year                    1991
_chemical_formula_structural     'Cs1.1 Ti8 O16'
_chemical_formula_sum            'Cs1.1 O16 Ti8'
_chemical_name_systematic        'Caesium titanium oxide (1.1/8/16)'
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.317(7)
_cell_length_b                   10.317(7)
_cell_length_c                   2.980(1)
_cell_volume                     317.2
_refine_ls_R_factor_all          0.109
_cod_database_code               1008514
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Ti4+ 3.862
O2- -2.000
