# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               J.Mater.Chem.
_journal_coden_cambridge         1145
_journal_year                    ?
loop_
_publ_author_name
M.O'Malley
P.Woodward
H.Verweij
_publ_contact_author_name        "Matthew O'Malley"
_publ_contact_author_email       matthew.omalley@wpafb.af.mil

# Attachment '- HLiIrO2.cif'

data_Lithium_Iridium_Oxyhydroxide
_database_code_depnum_ccdc_archive 'CCDC 860243'
#TrackingRef '- HLiIrO2.cif'

_audit_creation_method           
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_creation_date             2011-11-23
_audit_update_record             2011-11-23
_chemical_formula_sum            'H2.52 Ir2.16 Li0.84 O6'
_chemical_formula_weight         519.562
_cell_length_a                   3.0909
_cell_length_b                   3.0909
_cell_length_c                   13.7290
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_volume                     113.6
_symmetry_int_tables_number      166
_symmetry_space_group_name_H-M   'R -3 m'
_symmetry_space_group_name_Hall  -R_3_2"

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 x-y,-y,-z
5 -x,-x+y,-z
6 y,x,-z
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -x+y,y,z
11 x,x-y,z
12 -y,-x,z
13 2/3+x,1/3+y,1/3+z
14 2/3-y,1/3+x-y,1/3+z
15 2/3-x+y,1/3-x,1/3+z
16 2/3+x-y,1/3-y,1/3-z
17 2/3-x,1/3-x+y,1/3-z
18 2/3+y,1/3+x,1/3-z
19 2/3-x,1/3-y,1/3-z
20 2/3+y,1/3-x+y,1/3-z
21 2/3+x-y,1/3+x,1/3-z
22 2/3-x+y,1/3+y,1/3+z
23 2/3+x,1/3+x-y,1/3+z
24 2/3-y,1/3-x,1/3+z
25 1/3+x,2/3+y,2/3+z
26 1/3-y,2/3+x-y,2/3+z
27 1/3-x+y,2/3-x,2/3+z
28 1/3+x-y,2/3-y,2/3-z
29 1/3-x,2/3-x+y,2/3-z
30 1/3+y,2/3+x,2/3-z
31 1/3-x,2/3-y,2/3-z
32 1/3+y,2/3-x+y,2/3-z
33 1/3+x-y,2/3+x,2/3-z
34 1/3-x+y,2/3+y,2/3+z
35 1/3+x,2/3+x-y,2/3+z
36 1/3-y,2/3-x,2/3+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Li+0 1.000 0.590
Ir+0 4.000 0.630
H+0 1.000 -0.380
O+0 -2.000 1.210

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Li1 Li+0 0.0000 0.0000 0.5000 0.280 3 b ? d Biso 0.71000
Ir1 Ir+0 0.0000 0.0000 0.5000 0.720 3 b ? d Biso 0.71000
H1 H+0 0.0000 0.0000 0.0000 0.840 3 a ? d Biso 0.30000
O1 O+0 0.0000 0.0000 0.1103 1.000 6 c ? d Biso 0.30000


data_Lithium_Iridium_Oxyhydroxide
_database_code_depnum_ccdc_archive 'CCDC 868580'
#TrackingRef '- HLiIrO2.cif'

_audit_creation_method           
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_creation_date             2011-11-23
_audit_update_record             2011-11-23
_chemical_formula_sum            'H3 Ir2 Li1 O6'
_chemical_formula_weight         490.401
_cell_length_a                   3.0913
_cell_length_b                   3.0913
_cell_length_c                   13.7310
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_volume                     113.6
_symmetry_int_tables_number      166
_symmetry_space_group_name_H-M   'R -3 m'
_symmetry_space_group_name_Hall  -R_3_2"

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 x-y,-y,-z
5 -x,-x+y,-z
6 y,x,-z
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -x+y,y,z
11 x,x-y,z
12 -y,-x,z
13 2/3+x,1/3+y,1/3+z
14 2/3-y,1/3+x-y,1/3+z
15 2/3-x+y,1/3-x,1/3+z
16 2/3+x-y,1/3-y,1/3-z
17 2/3-x,1/3-x+y,1/3-z
18 2/3+y,1/3+x,1/3-z
19 2/3-x,1/3-y,1/3-z
20 2/3+y,1/3-x+y,1/3-z
21 2/3+x-y,1/3+x,1/3-z
22 2/3-x+y,1/3+y,1/3+z
23 2/3+x,1/3+x-y,1/3+z
24 2/3-y,1/3-x,1/3+z
25 1/3+x,2/3+y,2/3+z
26 1/3-y,2/3+x-y,2/3+z
27 1/3-x+y,2/3-x,2/3+z
28 1/3+x-y,2/3-y,2/3-z
29 1/3-x,2/3-x+y,2/3-z
30 1/3+y,2/3+x,2/3-z
31 1/3-x,2/3-y,2/3-z
32 1/3+y,2/3-x+y,2/3-z
33 1/3+x-y,2/3+x,2/3-z
34 1/3-x+y,2/3+y,2/3+z
35 1/3+x,2/3+x-y,2/3+z
36 1/3-y,2/3-x,2/3+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Li+0 1.000 0.590
Ir+0 4.000 0.630
H+0 1.000 -0.380
O+0 -2.000 1.210

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Li1 Li+0 0.0000 0.0000 0.5000 0.333 3 b ? d Biso 0.76000
Ir1 Ir+0 0.0000 0.0000 0.5000 0.667 3 b ? d Biso 0.76000
H1 H+0 0.0000 0.0000 0.0000 1.000 3 a ? d Biso 0.50000
O1 O+0 0.0000 0.0000 0.1124 1.000 6 c ? d Biso 0.50000