LiTi6O12 crystallizes in the monoclinic Pc space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(10), one O(4), one O(8), and one O(9) atom. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(3), one O(4), one O(7), and one O(8) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the third Ti site, Ti(3) is bonded to one O(10), one O(11), one O(3), one O(5), one O(6), and one O(9) atom to form a mixture of corner and edge-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(12), one O(4), one O(5), one O(6), and one O(9) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(8) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the sixth Ti site, Ti(6) is bonded to one O(1), one O(11), one O(12), one O(2), one O(6), and one O(7) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(5), and one Ti(6) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(5), and one Ti(6) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the fourth O site, O(4) is bonded to one Li(1), one Ti(1), one Ti(2), and one Ti(4) atom to form a mixture of corner and edge-sharing OLiTi3 tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(3), one Ti(4), and one Ti(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(3), one Ti(4), and one Ti(6) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(6) atom. In the eighth O site, O(8) is bonded to one Li(1), one Ti(1), one Ti(2), and one Ti(5) atom to form a mixture of corner and edge-sharing OLiTi3 trigonal pyramids. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(3), and one Ti(4) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), one Ti(3), and one Ti(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(3), one Ti(5), and one Ti(6) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Ti(4), one Ti(5), and one Ti(6) atom.
LiTi6O12 crystallizes in the monoclinic Pc space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(10), one O(4), one O(8), and one O(9) atom. The Li(1)-O(10) bond length is 1.98 Å. The Li(1)-O(4) bond length is 1.83 Å. The Li(1)-O(8) bond length is 2.03 Å. The Li(1)-O(9) bond length is 1.98 Å. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. The Ti(1)-O(2) bond length is 1.94 Å. The Ti(1)-O(3) bond length is 1.94 Å. The Ti(1)-O(4) bond length is 2.00 Å. The Ti(1)-O(7) bond length is 1.97 Å. The Ti(1)-O(8) bond length is 2.01 Å. The Ti(1)-O(9) bond length is 2.06 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(3), one O(4), one O(7), and one O(8) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. The Ti(2)-O(1) bond length is 1.93 Å. The Ti(2)-O(10) bond length is 2.07 Å. The Ti(2)-O(3) bond length is 1.95 Å. The Ti(2)-O(4) bond length is 2.01 Å. The Ti(2)-O(7) bond length is 1.97 Å. The Ti(2)-O(8) bond length is 2.01 Å. In the third Ti site, Ti(3) is bonded to one O(10), one O(11), one O(3), one O(5), one O(6), and one O(9) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. The Ti(3)-O(10) bond length is 1.95 Å. The Ti(3)-O(11) bond length is 1.95 Å. The Ti(3)-O(3) bond length is 2.02 Å. The Ti(3)-O(5) bond length is 2.03 Å. The Ti(3)-O(6) bond length is 2.03 Å. The Ti(3)-O(9) bond length is 1.95 Å. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(12), one O(4), one O(5), one O(6), and one O(9) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. The Ti(4)-O(10) bond length is 2.04 Å. The Ti(4)-O(12) bond length is 1.98 Å. The Ti(4)-O(4) bond length is 2.05 Å. The Ti(4)-O(5) bond length is 1.92 Å. The Ti(4)-O(6) bond length is 1.91 Å. The Ti(4)-O(9) bond length is 2.05 Å. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(8) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. The Ti(5)-O(1) bond length is 2.01 Å. The Ti(5)-O(11) bond length is 1.97 Å. The Ti(5)-O(12) bond length is 1.98 Å. The Ti(5)-O(2) bond length is 2.01 Å. The Ti(5)-O(5) bond length is 2.00 Å. The Ti(5)-O(8) bond length is 2.06 Å. In the sixth Ti site, Ti(6) is bonded to one O(1), one O(11), one O(12), one O(2), one O(6), and one O(7) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. The Ti(6)-O(1) bond length is 2.00 Å. The Ti(6)-O(11) bond length is 2.00 Å. The Ti(6)-O(12) bond length is 2.01 Å. The Ti(6)-O(2) bond length is 2.01 Å. The Ti(6)-O(6) bond length is 2.03 Å. The Ti(6)-O(7) bond length is 2.01 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(5), and one Ti(6) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(5), and one Ti(6) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the fourth O site, O(4) is bonded to one Li(1), one Ti(1), one Ti(2), and one Ti(4) atom to form a mixture of corner and edge-sharing OLiTi3 tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(3), one Ti(4), and one Ti(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(3), one Ti(4), and one Ti(6) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(6) atom. In the eighth O site, O(8) is bonded to one Li(1), one Ti(1), one Ti(2), and one Ti(5) atom to form a mixture of corner and edge-sharing OLiTi3 trigonal pyramids. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(3), and one Ti(4) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), one Ti(3), and one Ti(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(3), one Ti(5), and one Ti(6) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Ti(4), one Ti(5), and one Ti(6) atom.