The compound described by LiTi6O12 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(5), one O(7), and one O(8) atom. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(12), one O(2), one O(3), one O(4), and one O(6) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(2), one O(3), one O(6), and one O(7) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. In the third Ti site, Ti(3) is bonded to one O(1), one O(12), one O(5), one O(6), one O(8), and one O(9) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(11), one O(4), one O(5), one O(7), and one O(9) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the fifth Ti site, Ti(5) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(8) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the sixth Ti site, Ti(6) is bonded to one O(11), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to one Li(1), one Ti(1), one Ti(2), and one Ti(6) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(6) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(4), and one Ti(5) atom. In the fifth O site, O(5) is bonded in a see-saw-like geometry to one Li(1), one Ti(3), one Ti(4), and one Ti(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), one Ti(4), and one Ti(6) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(3), one Ti(5), and one Ti(6) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ti(3), one Ti(4), and one Ti(6) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(4), and one Ti(5) atom. In the eleventh O site, O(11) is bonded in a trigonal non-coplanar geometry to one Ti(4), one Ti(5), and one Ti(6) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(3), and one Ti(5) atom. is represented by the CIF card [CIF]
data_LiTi6O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.607
_cell_length_b   5.862
_cell_length_c   7.802
_cell_angle_alpha   80.317
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   433.116
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.036  0.958  0.229  1.0
  Li  Li1  1  0.536  0.042  0.771  1.0
  Ti  Ti2  1  0.646  0.858  0.424  1.0
  Ti  Ti3  1  0.362  0.636  0.566  1.0
  Ti  Ti4  1  0.367  0.971  0.236  1.0
  Ti  Ti5  1  0.855  0.674  0.087  1.0
  Ti  Ti6  1  0.867  0.029  0.764  1.0
  Ti  Ti7  1  0.862  0.364  0.434  1.0
  Ti  Ti8  1  0.137  0.807  0.901  1.0
  Ti  Ti9  1  0.146  0.142  0.576  1.0
  Ti  Ti10  1  0.137  0.478  0.238  1.0
  Ti  Ti11  1  0.637  0.193  0.099  1.0
  Ti  Ti12  1  0.637  0.522  0.762  1.0
  Ti  Ti13  1  0.355  0.326  0.913  1.0
  O  O14  1  0.772  0.055  0.528  1.0
  O  O15  1  0.534  0.795  0.649  1.0
  O  O16  1  0.272  0.945  0.472  1.0
  O  O17  1  0.726  0.552  0.525  1.0
  O  O18  1  0.729  0.884  0.192  1.0
  O  O19  1  0.464  0.038  0.012  1.0
  O  O20  1  0.466  0.702  0.351  1.0
  O  O21  1  0.964  0.962  0.988  1.0
  O  O22  1  0.965  0.638  0.312  1.0
  O  O23  1  0.966  0.298  0.649  1.0
  O  O24  1  0.226  0.448  0.475  1.0
  O  O25  1  0.217  0.794  0.147  1.0
  O  O26  1  0.772  0.719  0.856  1.0
  O  O27  1  0.775  0.378  0.193  1.0
  O  O28  1  0.035  0.534  0.017  1.0
  O  O29  1  0.036  0.872  0.686  1.0
  O  O30  1  0.034  0.205  0.351  1.0
  O  O31  1  0.535  0.466  0.983  1.0
  O  O32  1  0.536  0.128  0.314  1.0
  O  O33  1  0.272  0.281  0.144  1.0
  O  O34  1  0.275  0.622  0.807  1.0
  O  O35  1  0.717  0.206  0.853  1.0
  O  O36  1  0.465  0.362  0.688  1.0
  O  O37  1  0.229  0.116  0.808  1.0
[/CIF]
.
The compound described by LiTi6O12 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(5), one O(7), and one O(8) atom. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(12), one O(2), one O(3), one O(4), and one O(6) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(2), one O(3), one O(6), and one O(7) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. In the third Ti site, Ti(3) is bonded to one O(1), one O(12), one O(5), one O(6), one O(8), and one O(9) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(11), one O(4), one O(5), one O(7), and one O(9) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the fifth Ti site, Ti(5) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(8) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the sixth Ti site, Ti(6) is bonded to one O(11), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to one Li(1), one Ti(1), one Ti(2), and one Ti(6) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(6) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(4), and one Ti(5) atom. In the fifth O site, O(5) is bonded in a see-saw-like geometry to one Li(1), one Ti(3), one Ti(4), and one Ti(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), one Ti(4), and one Ti(6) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(3), one Ti(5), and one Ti(6) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ti(3), one Ti(4), and one Ti(6) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(4), and one Ti(5) atom. In the eleventh O site, O(11) is bonded in a trigonal non-coplanar geometry to one Ti(4), one Ti(5), and one Ti(6) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(3), and one Ti(5) atom. is represented by the CIF card [CIF]
data_LiTi6O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.607
_cell_length_b   5.862
_cell_length_c   7.802
_cell_angle_alpha   80.317
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   433.116
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.036  0.958  0.229  1.0
  Li  Li1  1  0.536  0.042  0.771  1.0
  Ti  Ti2  1  0.646  0.858  0.424  1.0
  Ti  Ti3  1  0.362  0.636  0.566  1.0
  Ti  Ti4  1  0.367  0.971  0.236  1.0
  Ti  Ti5  1  0.855  0.674  0.087  1.0
  Ti  Ti6  1  0.867  0.029  0.764  1.0
  Ti  Ti7  1  0.862  0.364  0.434  1.0
  Ti  Ti8  1  0.137  0.807  0.901  1.0
  Ti  Ti9  1  0.146  0.142  0.576  1.0
  Ti  Ti10  1  0.137  0.478  0.238  1.0
  Ti  Ti11  1  0.637  0.193  0.099  1.0
  Ti  Ti12  1  0.637  0.522  0.762  1.0
  Ti  Ti13  1  0.355  0.326  0.913  1.0
  O  O14  1  0.772  0.055  0.528  1.0
  O  O15  1  0.534  0.795  0.649  1.0
  O  O16  1  0.272  0.945  0.472  1.0
  O  O17  1  0.726  0.552  0.525  1.0
  O  O18  1  0.729  0.884  0.192  1.0
  O  O19  1  0.464  0.038  0.012  1.0
  O  O20  1  0.466  0.702  0.351  1.0
  O  O21  1  0.964  0.962  0.988  1.0
  O  O22  1  0.965  0.638  0.312  1.0
  O  O23  1  0.966  0.298  0.649  1.0
  O  O24  1  0.226  0.448  0.475  1.0
  O  O25  1  0.217  0.794  0.147  1.0
  O  O26  1  0.772  0.719  0.856  1.0
  O  O27  1  0.775  0.378  0.193  1.0
  O  O28  1  0.035  0.534  0.017  1.0
  O  O29  1  0.036  0.872  0.686  1.0
  O  O30  1  0.034  0.205  0.351  1.0
  O  O31  1  0.535  0.466  0.983  1.0
  O  O32  1  0.536  0.128  0.314  1.0
  O  O33  1  0.272  0.281  0.144  1.0
  O  O34  1  0.275  0.622  0.807  1.0
  O  O35  1  0.717  0.206  0.853  1.0
  O  O36  1  0.465  0.362  0.688  1.0
  O  O37  1  0.229  0.116  0.808  1.0
[/CIF]
.