LiTi8O16 crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, faces with two equivalent Ti(1)O6 octahedra, and faces with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-61°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(8) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-54°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(7) atoms to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-61°. In the third Ti site, Ti(3) is bonded to one O(1), one O(3), one O(4), one O(8), and two equivalent O(6) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-59°. In the fourth Ti site, Ti(4) is bonded to one O(2), one O(3), one O(4), one O(7), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 22-54°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Ti(1), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ti(1), one Ti(3), and one Ti(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(3), and one Ti(4) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Ti(2) and two equivalent Ti(4) atoms. In the sixth O site, O(6) is bonded to one Li(1), one Ti(1), and two equivalent Ti(3) atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the seventh O site, O(7) is bonded in a T-shaped geometry to one Ti(4) and two equivalent Ti(2) atoms. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Li(1), one Ti(3), and two equivalent Ti(1) atoms.
LiTi8O16 crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, faces with two equivalent Ti(1)O6 octahedra, and faces with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-61°. Both Li(1)-O(1) bond lengths are 2.15 Å. Both Li(1)-O(6) bond lengths are 2.08 Å. Both Li(1)-O(8) bond lengths are 1.89 Å. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(8) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-54°. The Ti(1)-O(1) bond length is 2.02 Å. The Ti(1)-O(2) bond length is 1.89 Å. The Ti(1)-O(3) bond length is 1.96 Å. The Ti(1)-O(6) bond length is 2.15 Å. There is one shorter (1.92 Å) and one longer (2.05 Å) Ti(1)-O(8) bond length. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(7) atoms to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-61°. The Ti(2)-O(1) bond length is 1.95 Å. The Ti(2)-O(2) bond length is 1.98 Å. The Ti(2)-O(4) bond length is 2.08 Å. The Ti(2)-O(5) bond length is 2.01 Å. There is one shorter (1.92 Å) and one longer (2.01 Å) Ti(2)-O(7) bond length. In the third Ti site, Ti(3) is bonded to one O(1), one O(3), one O(4), one O(8), and two equivalent O(6) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-59°. The Ti(3)-O(1) bond length is 2.15 Å. The Ti(3)-O(3) bond length is 1.94 Å. The Ti(3)-O(4) bond length is 1.91 Å. The Ti(3)-O(8) bond length is 2.13 Å. There is one shorter (1.88 Å) and one longer (2.02 Å) Ti(3)-O(6) bond length. In the fourth Ti site, Ti(4) is bonded to one O(2), one O(3), one O(4), one O(7), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 22-54°. The Ti(4)-O(2) bond length is 2.08 Å. The Ti(4)-O(3) bond length is 2.03 Å. The Ti(4)-O(4) bond length is 1.97 Å. The Ti(4)-O(7) bond length is 1.95 Å. There is one shorter (1.89 Å) and one longer (2.01 Å) Ti(4)-O(5) bond length. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Ti(1), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ti(1), one Ti(3), and one Ti(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(3), and one Ti(4) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Ti(2) and two equivalent Ti(4) atoms. In the sixth O site, O(6) is bonded to one Li(1), one Ti(1), and two equivalent Ti(3) atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the seventh O site, O(7) is bonded in a T-shaped geometry to one Ti(4) and two equivalent Ti(2) atoms. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Li(1), one Ti(3), and two equivalent Ti(1) atoms.