# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008



data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'F. Mulder'
_publ_contact_author_email       F.M.MULDER@TUDELFT.NL

_publ_section_title              
;
Direct observation of space charge induced hydrogen
ion insertion in nanoscale anatase TiO2
;
loop_
_publ_author_name
'F. Mulder'
'W H J Borghols'
'Wingkee Chan.'

# Attachment 'HTIO2.cif'

###############################################################################
#
# CIF file of deuterated anatase TiO2, as extracted from neutron diffraction,
# fitted with the Rietveld Refinement method that has been implemented in the
# GSAS software package.
# Neutron diffraction measurements were performed at the GEM diffractometer at
# ISIS, Rutherford Appleton Laboratories (Uxfordshire, UK). GEM is equipped with
# more than 6000 detectors in 7 banks covering angles between approximately 169
# degrees (backward scattering) and 7 degrees (forward scattering). The samples
# described in this CIF file was measured at room temperature.
#
###############################################################################

data_H009TiO2_publ
_database_code_depnum_ccdc_archive 'CCDC 695519'

_pd_phase_name                   
'from D:/DATA/Gsas/Acidexp/finalsite/24FSITE-016A.EXP'
_cell_length_a                   3.78582(4)
_cell_length_b                   3.78582
_cell_length_c                   9.50739(24)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     136.2640(30)
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a m d Z'
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

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'D0.09 O2 Ti'
_chemical_formula_weight         80.08
_cell_formula_units_Z            4

_chemical_name_common            
'from D:/DATA/Gsas/Acidexp/finalsite/24FSITE-016A.EXP'