# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is (c) The Royal Society of Chemistry 2010 data_NBOD_publ _database_code_depnum_ccdc_archive 'CCDC 736423' _audit_creation_method 'Created with Diamond (www.crystalimpact.com)' _audit_creation_date 09-06-15 _audit_update_record 09-06-15 _chemical_formula_sum 'Nb2 O7' _chemical_formula_weight 297.800 _cell_length_a 10.5690(3) _cell_length_b 10.5690 _cell_length_c 10.5690 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_volume 1180.6(1) _cell_formula_units_Z 8 _symmetry_int_tables_number 227 _symmetry_space_group_name_H-M 'F d -3 m' _symmetry_space_group_name_Hall -F_4vw_2vw_3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-y, 0.250+x, 0.250+z' 3 '0.250-x, 0.250-y, z' 4 '0.250+y, -x, 0.250+z' 5 '0.250+x, -z, 0.250+y' 6 'x, 0.250-y, 0.250-z' 7 '0.250+x, 0.250+z, -y' 8 '0.250+z, 0.250+y, -x' 9 '0.250-x, y, 0.250-z' 10 '-z, 0.250+y, 0.250+x' 11 'z, x, y' 12 'y, z, x' 13 '0.250-y, 0.250-z, x' 14 'z, 0.250-x, 0.250-y' 15 '0.250-y, z, 0.250-x' 16 '0.250-z, 0.250-x, y' 17 '0.250-z, x, 0.250-y' 18 'y, 0.250-z, 0.250-x' 19 '0.250+y, 0.250+x, -z' 20 '-y, -x, -z' 21 '-x, 0.250+z, 0.250+y' 22 '-x, -z, -y' 23 '0.250+z, -y, 0.250+x' 24 '-z, -y, -x' 25 '-x, -y, -z' 26 'y, 0.250-x, 0.250-z' 27 '0.250+x, 0.250+y, -z' 28 '0.250-y, x, 0.250-z' 29 '0.250-x, z, 0.250-y' 30 '-x, 0.250+y, 0.250+z' 31 '0.250-x, 0.250-z, y' 32 '0.250-z, 0.250-y, x' 33 '0.250+x, -y, 0.250+z' 34 'z, 0.250-y, 0.250-x' 35 '-z, -x, -y' 36 '-y, -z, -x' 37 '0.250+y, 0.250+z, -x' 38 '-z, 0.250+x, 0.250+y' 39 '0.250+y, -z, 0.250+x' 40 '0.250+z, 0.250+x, -y' 41 '0.250+z, -x, 0.250+y' 42 '-y, 0.250+z, 0.250+x' 43 '0.250-y, 0.250-x, z' 44 'y, x, z' 45 'x, 0.250-z, 0.250-y' 46 'x, z, y' 47 '0.250-z, y, 0.250-x' 48 'z, y, x' 49 'x, 0.500+y, 0.500+z' 50 '-y, 0.750+x, 0.750+z' 51 '0.250-x, 0.750-y, 0.500+z' 52 '0.250+y, 0.500-x, 0.750+z' 53 '0.250+x, 0.500-z, 0.750+y' 54 'x, 0.750-y, 0.750-z' 55 '0.250+x, 0.750+z, 0.500-y' 56 '0.250+z, 0.750+y, 0.500-x' 57 '0.250-x, 0.500+y, 0.750-z' 58 '-z, 0.750+y, 0.750+x' 59 'z, 0.500+x, 0.500+y' 60 'y, 0.500+z, 0.500+x' 61 '0.250-y, 0.750-z, 0.500+x' 62 'z, 0.750-x, 0.750-y' 63 '0.250-y, 0.500+z, 0.750-x' 64 '0.250-z, 0.750-x, 0.500+y' 65 '0.250-z, 0.500+x, 0.750-y' 66 'y, 0.750-z, 0.750-x' 67 '0.250+y, 0.750+x, 0.500-z' 68 '-y, 0.500-x, 0.500-z' 69 '-x, 0.750+z, 0.750+y' 70 '-x, 0.500-z, 0.500-y' 71 '0.250+z, 0.500-y, 0.750+x' 72 '-z, 0.500-y, 0.500-x' 73 '-x, 0.500-y, 0.500-z' 74 'y, 0.750-x, 0.750-z' 75 '0.250+x, 0.750+y, 0.500-z' 76 '0.250-y, 0.500+x, 0.750-z' 77 '0.250-x, 0.500+z, 0.750-y' 78 '-x, 0.750+y, 0.750+z' 79 '0.250-x, 0.750-z, 0.500+y' 80 '0.250-z, 0.750-y, 0.500+x' 81 '0.250+x, 0.500-y, 0.750+z' 82 'z, 0.750-y, 0.750-x' 83 '-z, 0.500-x, 0.500-y' 84 '-y, 0.500-z, 0.500-x' 85 '0.250+y, 0.750+z, 0.500-x' 86 '-z, 0.750+x, 0.750+y' 87 '0.250+y, 0.500-z, 0.750+x' 88 '0.250+z, 0.750+x, 0.500-y' 89 '0.250+z, 0.500-x, 0.750+y' 90 '-y, 0.750+z, 0.750+x' 91 '0.250-y, 0.750-x, 0.500+z' 92 'y, 0.500+x, 0.500+z' 93 'x, 0.750-z, 0.750-y' 94 'x, 0.500+z, 0.500+y' 95 '0.250-z, 0.500+y, 0.750-x' 96 'z, 0.500+y, 0.500+x' 97 '0.500+x, y, 0.500+z' 98 '0.500-y, 0.250+x, 0.750+z' 99 '0.750-x, 0.250-y, 0.500+z' 100 '0.750+y, -x, 0.750+z' 101 '0.750+x, -z, 0.750+y' 102 '0.500+x, 0.250-y, 0.750-z' 103 '0.750+x, 0.250+z, 0.500-y' 104 '0.750+z, 0.250+y, 0.500-x' 105 '0.750-x, y, 0.750-z' 106 '0.500-z, 0.250+y, 0.750+x' 107 '0.500+z, x, 0.500+y' 108 '0.500+y, z, 0.500+x' 109 '0.750-y, 0.250-z, 0.500+x' 110 '0.500+z, 0.250-x, 0.750-y' 111 '0.750-y, z, 0.750-x' 112 '0.750-z, 0.250-x, 0.500+y' 113 '0.750-z, x, 0.750-y' 114 '0.500+y, 0.250-z, 0.750-x' 115 '0.750+y, 0.250+x, 0.500-z' 116 '0.500-y, -x, 0.500-z' 117 '0.500-x, 0.250+z, 0.750+y' 118 '0.500-x, -z, 0.500-y' 119 '0.750+z, -y, 0.750+x' 120 '0.500-z, -y, 0.500-x' 121 '0.500-x, -y, 0.500-z' 122 '0.500+y, 0.250-x, 0.750-z' 123 '0.750+x, 0.250+y, 0.500-z' 124 '0.750-y, x, 0.750-z' 125 '0.750-x, z, 0.750-y' 126 '0.500-x, 0.250+y, 0.750+z' 127 '0.750-x, 0.250-z, 0.500+y' 128 '0.750-z, 0.250-y, 0.500+x' 129 '0.750+x, -y, 0.750+z' 130 '0.500+z, 0.250-y, 0.750-x' 131 '0.500-z, -x, 0.500-y' 132 '0.500-y, -z, 0.500-x' 133 '0.750+y, 0.250+z, 0.500-x' 134 '0.500-z, 0.250+x, 0.750+y' 135 '0.750+y, -z, 0.750+x' 136 '0.750+z, 0.250+x, 0.500-y' 137 '0.750+z, -x, 0.750+y' 138 '0.500-y, 0.250+z, 0.750+x' 139 '0.750-y, 0.250-x, 0.500+z' 140 '0.500+y, x, 0.500+z' 141 '0.500+x, 0.250-z, 0.750-y' 142 '0.500+x, z, 0.500+y' 143 '0.750-z, y, 0.750-x' 144 '0.500+z, y, 0.500+x' 145 '0.500+x, 0.500+y, z' 146 '0.500-y, 0.750+x, 0.250+z' 147 '0.750-x, 0.750-y, z' 148 '0.750+y, 0.500-x, 0.250+z' 149 '0.750+x, 0.500-z, 0.250+y' 150 '0.500+x, 0.750-y, 0.250-z' 151 '0.750+x, 0.750+z, -y' 152 '0.750+z, 0.750+y, -x' 153 '0.750-x, 0.500+y, 0.250-z' 154 '0.500-z, 0.750+y, 0.250+x' 155 '0.500+z, 0.500+x, y' 156 '0.500+y, 0.500+z, x' 157 '0.750-y, 0.750-z, x' 158 '0.500+z, 0.750-x, 0.250-y' 159 '0.750-y, 0.500+z, 0.250-x' 160 '0.750-z, 0.750-x, y' 161 '0.750-z, 0.500+x, 0.250-y' 162 '0.500+y, 0.750-z, 0.250-x' 163 '0.750+y, 0.750+x, -z' 164 '0.500-y, 0.500-x, -z' 165 '0.500-x, 0.750+z, 0.250+y' 166 '0.500-x, 0.500-z, -y' 167 '0.750+z, 0.500-y, 0.250+x' 168 '0.500-z, 0.500-y, -x' 169 '0.500-x, 0.500-y, -z' 170 '0.500+y, 0.750-x, 0.250-z' 171 '0.750+x, 0.750+y, -z' 172 '0.750-y, 0.500+x, 0.250-z' 173 '0.750-x, 0.500+z, 0.250-y' 174 '0.500-x, 0.750+y, 0.250+z' 175 '0.750-x, 0.750-z, y' 176 '0.750-z, 0.750-y, x' 177 '0.750+x, 0.500-y, 0.250+z' 178 '0.500+z, 0.750-y, 0.250-x' 179 '0.500-z, 0.500-x, -y' 180 '0.500-y, 0.500-z, -x' 181 '0.750+y, 0.750+z, -x' 182 '0.500-z, 0.750+x, 0.250+y' 183 '0.750+y, 0.500-z, 0.250+x' 184 '0.750+z, 0.750+x, -y' 185 '0.750+z, 0.500-x, 0.250+y' 186 '0.500-y, 0.750+z, 0.250+x' 187 '0.750-y, 0.750-x, z' 188 '0.500+y, 0.500+x, z' 189 '0.500+x, 0.750-z, 0.250-y' 190 '0.500+x, 0.500+z, y' 191 '0.750-z, 0.500+y, 0.250-x' 192 '0.500+z, 0.500+y, x' loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_radius_bond O ? 1.200 Nb ? 1.200 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 O1 O 0.4360(14) 0.1250 0.1250 1.000 48 f ? d Uiso 0.023(5) O2 O 0.1250 0.1250 0.1250 1.000 8 a ? d Uiso 0.023(5) Nb1 Nb 0.5000 0.5000 0.5000 1.000 16 d ? d Uiso 0.0366(21) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 Nb1 . . 1.987(5) no O1 Nb1 . 134_544 1.987(5) no Nb1 O1 . 134 1.987(5) no Nb1 O1 . 54 1.987(5) no Nb1 O1 . 131 1.987(5) no Nb1 O1 . . 1.987(5) no Nb1 O1 . . 1.987(5) no Nb1 O1 . . 1.987(5) no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Nb1 O1 Nb1 . . 134_544 140.2(8) no O1 Nb1 O1 134 . 54_444 90.6(6) no O1 Nb1 O1 134 . 131_435 90.6(6) no O1 Nb1 O1 134 . . 179.98 no O1 Nb1 O1 134 . . 89.4(6) no O1 Nb1 O1 134 . . 89.4(6) no O1 Nb1 O1 54_444 . 131_435 90.6(6) no O1 Nb1 O1 54_444 . . 89.4(6) no O1 Nb1 O1 54_444 . . 179.98 no O1 Nb1 O1 54_444 . . 89.4(6) no O1 Nb1 O1 131_435 . . 89.4(6) no O1 Nb1 O1 131_435 . . 89.4(6) no O1 Nb1 O1 131_435 . . 179.98 no O1 Nb1 O1 . . . 90.6(6) no O1 Nb1 O1 . . . 90.6(6) no O1 Nb1 O1 . . . 90.6(6) no Nb1 O1 Nb1 49_544 . 50_644 140.20(46) no