# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics
# This journal is © The Owner Societies 2012


data_global
_journal_name_full               Phys.Chem.Chem.Phys.(PCCP)

_journal_coden_Cambridge         1326
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Prof. Changzheng Wu'
_publ_contact_author_email       czwu@ustc.edu.cn

_publ_section_title              
;
Ambient Rutile VO2(R) Hollow Hierarchitectures with
Rich Grain Boundaries from New-State Nsutite-Type VO2, Displaying
Enhanced Hydrogen Adsorption Behavior
;
_publ_author_name                'Changzheng Wu'

# Attachment '- 1(11) and 1(12).cif'

data_3Da
_database_code_depnum_ccdc_archive 'CCDC 850283'
#TrackingRef '- 1(11) and 1(12).cif'

_audit_creation_date             2011-03-15
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   ' '
_symmetry_Int_Tables_number      0
_symmetry_cell_setting           monoclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,-x,-z
-x,-y,-z
y,x,z
_cell_length_a                   7.3309
_cell_length_b                   7.3309
_cell_length_c                   4.7243
_cell_angle_alpha                91.1976
_cell_angle_beta                 91.1976
_cell_angle_gamma                22.7323
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
V1 V 0.00000 0.00000 0.00000 0.00000 Uiso 1.00
V2 V 0.33272 0.33272 -0.51755 0.00000 Uiso 1.00
O3 O 0.09056 0.09056 0.25773 0.00000 Uiso 1.00
O4 O 0.42347 0.42347 0.22688 0.00000 Uiso 1.00
O5 O 0.75601 0.75601 0.23195 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O3 1.763 .
V1 O3 1.763 2
V1 O4 2.120 1_545
V1 O4 2.120 2_655
V1 O4 2.120 2_565
V1 O4 2.120 1_455
V2 O4 1.796 1_554
V2 O5 1.876 2_665
V2 O5 2.156 1_544
V2 O5 2.156 1_454
V2 O3 2.180 2_655
V2 O3 2.180 2_565
O3 V2 2.180 2_565
O3 V2 2.180 2_655
O4 V1 2.120 1_565
O4 V1 2.120 1_655
O4 V2 1.796 1_556
O5 V2 2.156 1_566
O5 V2 2.156 1_656
O5 V2 1.876 2_665

# Attachment '- 2(11) and 1(12).cif'

data_3Db
_database_code_depnum_ccdc_archive 'CCDC 850284'
#TrackingRef '- 2(11) and 1(12).cif'

_audit_creation_date             2011-03-19
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   PNMA
_symmetry_Int_Tables_number      62
_symmetry_cell_setting           orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
-x,y+1/2,-z
x+1/2,-y+1/2,-z+1/2
-x,-y,-z
x+1/2,y,-z+1/2
x,-y+1/2,z
-x+1/2,y+1/2,z+1/2
_cell_length_a                   19.1607
_cell_length_b                   2.8419
_cell_length_c                   4.5388
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
V1 V 0.18818 0.25000 0.50315 0.00000 Uiso 1.00
V2 V -0.06617 0.25000 -0.00007 0.00000 Uiso 1.00
O17 O 0.10894 0.25000 -0.22961 0.00000 Uiso 1.00
O18 O -0.14296 0.25000 -0.27319 0.00000 Uiso 1.00
O25 O 0.01818 0.25000 -0.78245 0.00000 Uiso 1.00
O26 O -0.23253 0.25000 -0.72596 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O17 1.943 1_556
V1 O26 1.973 4_554
V1 O26 1.940 3
V1 O26 1.940 3_545
V1 O18 1.964 3
V1 O18 1.964 3_545
V2 O18 1.924 .
V2 O25 1.894 1_556
V2 O25 1.959 3_554
V2 O25 1.959 3_544
V2 O17 1.944 3
V2 O17 1.944 3_545
O17 V2 1.944 3_545
O17 V2 1.944 3
O17 V1 1.943 1_554
O18 V1 1.964 3_545
O18 V1 1.964 3
O25 V2 1.894 1_554
O25 V2 1.959 3_544
O25 V2 1.959 3_554
O26 V1 1.940 3_545
O26 V1 1.940 3
O26 V1 1.973 4_454

# Attachment '- Rutile-VO2(R).cif'

data_Rutile2
_database_code_depnum_ccdc_archive 'CCDC 850285'
#TrackingRef '- Rutile-VO2(R).cif'

_audit_creation_date             2010-04-24
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P42/MNM
_symmetry_Int_Tables_number      136
_symmetry_cell_setting           tetragonal
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-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,x,-z
-y,-x,-z
-x,-y,-z
x,y,-z
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,-x,z
y,x,z
_cell_length_a                   4.5500
_cell_length_b                   4.5500
_cell_length_c                   2.8800
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
V V 0.00000 0.00000 0.00000 0.00000 Uiso 1.00
O O 0.30500 0.30500 0.00000 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V O 1.963 .
V O 1.963 2
V O 1.910 4_454
V O 1.910 3_544
V O 1.910 3_545
V O 1.910 4_455
O V 1.910 3
O V 1.910 3_554