#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:25:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180138 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/35/7103589.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_7103589
loop_
_publ_author_name
'Chan, Wing K'
'Borghols, Wouter J H'
'Mulder, Fokko M'
_publ_section_title
;
 Direct observation of space charge induced hydrogen ion insertion in
 nanoscale anatase TiO2.
;
_journal_issue                   47
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6342
_journal_page_last               6344
_journal_paper_doi               10.1039/b812311j
_journal_year                    2008
_chemical_formula_sum            'D0.09 O2 Ti'
_chemical_formula_weight         80.08
_chemical_name_common
'from D:/DATA/Gsas/Acidexp/finalsite/24FSITE-016A.EXP'
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.78582(4)
_cell_length_b                   3.78582
_cell_length_c                   9.50739(24)
_cell_volume                     136.2640(30)
_pd_phase_name
'from D:/DATA/Gsas/Acidexp/finalsite/24FSITE-016A.EXP'
_cod_data_source_file            B812311J.txt
_cod_data_source_block           H009TiO2_publ
_cod_original_sg_symbol_H-M      'I 41/a m d Z'
_cod_database_code               7103589
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y+1/4,+x+3/4,+z+1/4
3 -x+1/2,-y,+z+1/2
4 +y+1/4,-x+1/4,+z+3/4
5 -x,+y,+z
6 -y+1/4,-x+3/4,+z+1/4
7 +x+1/2,-y,+z+1/2
8 +y+1/4,+x+1/4,+z+3/4
-1 -x,-y,-z
-2 +y+3/4,-x+1/4,-z+3/4
-3 +x+1/2,+y,-z+1/2
-4 -y+3/4,+x+3/4,-z+1/4
-5 +x,-y,-z
-6 +y+3/4,+x+1/4,-z+3/4
-7 -x+1/2,+y,-z+1/2
-8 -y+3/4,-x+3/4,-z+1/4
101 +x+1/2,+y+1/2,+z+1/2
102 -y+3/4,+x+1/4,+z+3/4
103 -x,-y+1/2,+z
104 +y+3/4,-x+3/4,+z+1/4
105 -x+1/2,+y+1/2,+z+1/2
106 -y+3/4,-x+1/4,+z+3/4
107 +x,-y+1/2,+z
108 +y+3/4,+x+3/4,+z+1/4
-101 -x+1/2,-y+1/2,-z+1/2
-102 +y+1/4,-x+3/4,-z+1/4
-103 +x,+y+1/2,-z
-104 -y+1/4,+x+1/4,-z+3/4
-105 +x+1/2,-y+1/2,-z+1/2
-106 +y+1/4,+x+3/4,-z+1/4
-107 -x,+y+1/2,-z
-108 -y+1/4,-x+1/4,-z+3/4
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ti Ti1 0.0 0.75 0.125 1.0 Uiso 0.00490(16) 4
O O1 0.0 0.75 0.33310(5) 1.0 Uiso 0.00696(8) 8
D D 0.0 0.75 0.43 0.0450(27) Uiso 0.060(6) 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
Ti 4.0
O 8.0
D 0.36
