LiTi8O16 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(10), one O(12), one O(5), and one O(6) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra, corners with two equivalent Ti(5)O5 trigonal bipyramids,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-61°. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(10), one O(12), one O(16), one O(2), and one O(7) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra, edges with two equivalent Ti(7)O6 octahedra,  an edgeedge with one Ti(5)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 42-57°. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(15), one O(2), 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 17-54°. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(14), one O(3), one O(4), and one O(6) atom. In the fourth Ti site, Ti(4) is bonded to one O(11), one O(13), one O(3), one O(4), one O(6), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Ti(5)O5 trigonal bipyramid,  a cornercorner with one Li(1)O4 trigonal pyramid,  an edgeedge with one Ti(8)O6 octahedra, and edges with two equivalent Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-24°. In the fifth Ti site, Ti(5) is bonded to one O(12), one O(14), one O(16), one O(3), and one O(5) atom to form distorted TiO5 trigonal bipyramids that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra, corners with two equivalent Ti(7)O6 octahedra, corners with two equivalent Li(1)O4 trigonal pyramids, and  an edgeedge with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-60°. In the sixth Ti site, Ti(6) is bonded to one O(11), one O(13), one O(15), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with two equivalent Ti(8)O6 octahedra,  a cornercorner with one Ti(5)O5 trigonal bipyramid,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 19-21°. In the seventh Ti site, Ti(7) is bonded to one O(1), one O(10), one O(14), one O(16), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra, corners with two equivalent Ti(5)O5 trigonal bipyramids,  a cornercorner with one Li(1)O4 trigonal pyramid, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the eighth Ti site, Ti(8) is bonded to one O(13), one O(15), one O(2), 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 19-57°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(7) 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(8) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Ti(3), one Ti(4), and one Ti(5) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(3), one Ti(4), and one Ti(6) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(5), and one Ti(6) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(1), 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(7), and one Ti(8) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Ti(2), one Ti(7), and one Ti(8) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Ti(2), one Ti(4), and one Ti(8) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(1), one Ti(1), one Ti(3), and one Ti(7) atom. In the eleventh O site, O(11) is bonded in a T-shaped geometry to one Ti(2), one Ti(4), and one Ti(6) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(3), and one Ti(5) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Ti(4), one Ti(6), and one Ti(8) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Ti(3), one Ti(5), and one Ti(7) atom. In the fifteenth O site, O(15) is bonded in a T-shaped geometry to one Ti(2), one Ti(6), and one Ti(8) atom. In the sixteenth O site, O(16) is bonded in a T-shaped geometry to one Ti(1), one Ti(5), and one Ti(7) atom.
LiTi8O16 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(10), one O(12), one O(5), and one O(6) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra, corners with two equivalent Ti(5)O5 trigonal bipyramids,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-61°. The Li(1)-O(10) bond length is 1.87 Å. The Li(1)-O(12) bond length is 1.86 Å. The Li(1)-O(5) bond length is 1.85 Å. The Li(1)-O(6) bond length is 1.87 Å. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(10), one O(12), one O(16), one O(2), and one O(7) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra, edges with two equivalent Ti(7)O6 octahedra,  an edgeedge with one Ti(5)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 42-57°. The Ti(1)-O(1) bond length is 1.95 Å. The Ti(1)-O(10) bond length is 2.17 Å. The Ti(1)-O(12) bond length is 1.95 Å. The Ti(1)-O(16) bond length is 1.99 Å. The Ti(1)-O(2) bond length is 1.88 Å. The Ti(1)-O(7) bond length is 2.05 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(15), one O(2), 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 17-54°. The Ti(2)-O(1) bond length is 2.01 Å. The Ti(2)-O(11) bond length is 1.95 Å. The Ti(2)-O(15) bond length is 1.99 Å. The Ti(2)-O(2) bond length is 1.97 Å. The Ti(2)-O(8) bond length is 2.05 Å. The Ti(2)-O(9) bond length is 1.96 Å. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(14), one O(3), one O(4), and one O(6) atom. The Ti(3)-O(10) bond length is 1.89 Å. The Ti(3)-O(12) bond length is 2.17 Å. The Ti(3)-O(14) bond length is 2.08 Å. The Ti(3)-O(3) bond length is 1.94 Å. The Ti(3)-O(4) bond length is 1.96 Å. The Ti(3)-O(6) bond length is 2.19 Å. In the fourth Ti site, Ti(4) is bonded to one O(11), one O(13), one O(3), one O(4), one O(6), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Ti(5)O5 trigonal bipyramid,  a cornercorner with one Li(1)O4 trigonal pyramid,  an edgeedge with one Ti(8)O6 octahedra, and edges with two equivalent Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-24°. The Ti(4)-O(11) bond length is 1.97 Å. The Ti(4)-O(13) bond length is 2.08 Å. The Ti(4)-O(3) bond length is 2.00 Å. The Ti(4)-O(4) bond length is 1.95 Å. The Ti(4)-O(6) bond length is 2.00 Å. The Ti(4)-O(9) bond length is 1.92 Å. In the fifth Ti site, Ti(5) is bonded to one O(12), one O(14), one O(16), one O(3), and one O(5) atom to form distorted TiO5 trigonal bipyramids that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra, corners with two equivalent Ti(7)O6 octahedra, corners with two equivalent Li(1)O4 trigonal pyramids, and  an edgeedge with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-60°. The Ti(5)-O(12) bond length is 2.04 Å. The Ti(5)-O(14) bond length is 1.83 Å. The Ti(5)-O(16) bond length is 1.90 Å. The Ti(5)-O(3) bond length is 1.96 Å. The Ti(5)-O(5) bond length is 1.86 Å. In the sixth Ti site, Ti(6) is bonded to one O(11), one O(13), one O(15), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with two equivalent Ti(8)O6 octahedra,  a cornercorner with one Ti(5)O5 trigonal bipyramid,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 19-21°. The Ti(6)-O(11) bond length is 1.96 Å. The Ti(6)-O(13) bond length is 1.99 Å. The Ti(6)-O(15) bond length is 1.90 Å. The Ti(6)-O(4) bond length is 2.08 Å. The Ti(6)-O(5) bond length is 1.98 Å. The Ti(6)-O(6) bond length is 1.98 Å. In the seventh Ti site, Ti(7) is bonded to one O(1), one O(10), one O(14), one O(16), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra, corners with two equivalent Ti(5)O5 trigonal bipyramids,  a cornercorner with one Li(1)O4 trigonal pyramid, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. The Ti(7)-O(1) bond length is 2.00 Å. The Ti(7)-O(10) bond length is 2.03 Å. The Ti(7)-O(14) bond length is 2.01 Å. The Ti(7)-O(16) bond length is 2.03 Å. The Ti(7)-O(7) bond length is 1.93 Å. The Ti(7)-O(8) bond length is 1.93 Å. In the eighth Ti site, Ti(8) is bonded to one O(13), one O(15), one O(2), 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 19-57°. The Ti(8)-O(13) bond length is 1.85 Å. The Ti(8)-O(15) bond length is 2.02 Å. The Ti(8)-O(2) bond length is 2.10 Å. The Ti(8)-O(7) bond length is 1.99 Å. The Ti(8)-O(8) bond length is 1.97 Å. The Ti(8)-O(9) bond length is 1.99 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(7) 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(8) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Ti(3), one Ti(4), and one Ti(5) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(3), one Ti(4), and one Ti(6) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(5), and one Ti(6) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(1), 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(7), and one Ti(8) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Ti(2), one Ti(7), and one Ti(8) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Ti(2), one Ti(4), and one Ti(8) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(1), one Ti(1), one Ti(3), and one Ti(7) atom. In the eleventh O site, O(11) is bonded in a T-shaped geometry to one Ti(2), one Ti(4), and one Ti(6) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(3), and one Ti(5) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Ti(4), one Ti(6), and one Ti(8) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Ti(3), one Ti(5), and one Ti(7) atom. In the fifteenth O site, O(15) is bonded in a T-shaped geometry to one Ti(2), one Ti(6), and one Ti(8) atom. In the sixteenth O site, O(16) is bonded in a T-shaped geometry to one Ti(1), one Ti(5), and one Ti(7) atom.