LiTi2O4 crystallizes in the monoclinic Pm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(15), one O(3), one O(4), one O(9), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-17°. In the second Li site, Li(2) is bonded to one O(10), one O(14), one O(4), one O(9), and two equivalent O(7) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and edges with two equivalent Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. In the third Li site, Li(3) is bonded to one O(1), one O(11), one O(12), one O(7), and two equivalent O(14) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(6)O6 octahedra, and edges with two equivalent Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-18°. In the fourth Li site, Li(4) is bonded to one O(1), one O(12), one O(2), one O(6), and two equivalent O(15) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(6)O6 octahedra, and edges with two equivalent Ti(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(14), one O(15), one O(16), one O(4), and two equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-20°. In the second Ti site, Ti(2) is bonded to one O(1), one O(5), one O(6), one O(7), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-21°. In the third Ti site, Ti(3) is bonded to one O(2), one O(5), one O(6), one O(8), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Ti(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-21°. In the fourth Ti site, Ti(4) is bonded to one O(11), one O(5), one O(7), one O(8), and two equivalent O(10) atoms to form TiO6 octahedra that share corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-21°. In the fifth Ti site, Ti(5) is bonded to one O(12), one O(6), one O(7), one O(8), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-21°. In the sixth Ti site, Ti(6) is bonded to one O(13), one O(14), one O(15), one O(9), and two equivalent O(12) atoms to form distorted TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with two equivalent Ti(7)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-19°. In the seventh Ti site, Ti(7) is bonded to one O(10), one O(13), one O(14), one O(16), and two equivalent O(11) atoms to form TiO6 octahedra that share corners with two equivalent Ti(6)O6 octahedra, corners with two equivalent Ti(7)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-18°. In the eighth Ti site, Ti(8) is bonded to one O(13), one O(15), one O(16), one O(3), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-18°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(4), one Ti(2), and two equivalent Ti(1) atoms to form distorted OLi2Ti3 square pyramids that share corners with two equivalent O(7)Li3Ti3 octahedra, corners with two equivalent O(1)Li2Ti3 square pyramids,  a cornercorner with one O(11)LiTi3 trigonal pyramid,  a cornercorner with one O(2)LiTi3 trigonal pyramid,  an edgeedge with one O(6)Li3Ti3 octahedra, edges with two equivalent O(14)Li3Ti3 octahedra, edges with two equivalent O(15)Li3Ti3 octahedra,  an edgeedge with one O(12)Li2Ti3 square pyramid, and edges with two equivalent O(4)Li2Ti3 square pyramids. The corner-sharing octahedral tilt angles range from 2-12°. In the second O site, O(2) is bonded to one Li(4), one Ti(3), and two equivalent Ti(8) atoms to form OLiTi3 trigonal pyramids that share  a cornercorner with one O(1)Li2Ti3 square pyramid,  a cornercorner with one O(12)Li2Ti3 square pyramid, corners with two equivalent O(2)LiTi3 trigonal pyramids,  an edgeedge with one O(6)Li3Ti3 octahedra, edges with two equivalent O(15)Li3Ti3 octahedra, and edges with two equivalent O(3)LiTi3 trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Ti(8), and two equivalent Ti(3) atoms to form OLiTi3 trigonal pyramids that share  a cornercorner with one O(4)Li2Ti3 square pyramid,  a cornercorner with one O(9)Li2Ti3 square pyramid, corners with two equivalent O(3)LiTi3 trigonal pyramids,  an edgeedge with one O(15)Li3Ti3 octahedra, edges with two equivalent O(6)Li3Ti3 octahedra, and edges with two equivalent O(2)LiTi3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ti(1), and two equivalent Ti(2) atoms to form distorted OLi2Ti3 square pyramids that share corners with two equivalent O(14)Li3Ti3 octahedra, corners with two equivalent O(4)Li2Ti3 square pyramids,  a cornercorner with one O(10)LiTi3 trigonal pyramid,  a cornercorner with one O(3)LiTi3 trigonal pyramid,  an edgeedge with one O(15)Li3Ti3 octahedra, edges with two equivalent O(6)Li3Ti3 octahedra, edges with two equivalent O(7)Li3Ti3 octahedra,  an edgeedge with one O(9)Li2Ti3 square pyramid, and edges with two equivalent O(1)Li2Ti3 square pyramids. The corner-sharing octahedral tilt angles range from 2-11°. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Ti(2), one Ti(3), and one Ti(4) atom. In the sixth O site, O(6) is bonded to one Li(4), two equivalent Li(1), one Ti(2), one Ti(3), and one Ti(5) atom to form OLi3Ti3 octahedra that share corners with two equivalent O(6)Li3Ti3 octahedra, corners with two equivalent O(12)Li2Ti3 square pyramids,  an edgeedge with one O(7)Li3Ti3 octahedra, edges with two equivalent O(15)Li3Ti3 octahedra,  an edgeedge with one O(1)Li2Ti3 square pyramid, edges with two equivalent O(4)Li2Ti3 square pyramids, edges with two equivalent O(9)Li2Ti3 square pyramids,  an edgeedge with one O(2)LiTi3 trigonal pyramid, and edges with two equivalent O(3)LiTi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 17°. In the seventh O site, O(7) is bonded to one Li(3), two equivalent Li(2), one Ti(2), one Ti(4), and one Ti(5) atom to form OLi3Ti3 octahedra that share corners with two equivalent O(7)Li3Ti3 octahedra, corners with two equivalent O(1)Li2Ti3 square pyramids,  an edgeedge with one O(6)Li3Ti3 octahedra, edges with two equivalent O(14)Li3Ti3 octahedra,  an edgeedge with one O(12)Li2Ti3 square pyramid, edges with two equivalent O(4)Li2Ti3 square pyramids, edges with two equivalent O(9)Li2Ti3 square pyramids,  an edgeedge with one O(11)LiTi3 trigonal pyramid, and edges with two equivalent O(10)LiTi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 14°. In the eighth O site, O(8) is bonded in a T-shaped geometry to one Ti(3), one Ti(4), and one Ti(5) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one Ti(6), and two equivalent Ti(5) atoms to form distorted OLi2Ti3 square pyramids that share corners with two equivalent O(15)Li3Ti3 octahedra, corners with two equivalent O(9)Li2Ti3 square pyramids,  a cornercorner with one O(10)LiTi3 trigonal pyramid,  a cornercorner with one O(3)LiTi3 trigonal pyramid,  an edgeedge with one O(14)Li3Ti3 octahedra, edges with two equivalent O(6)Li3Ti3 octahedra, edges with two equivalent O(7)Li3Ti3 octahedra,  an edgeedge with one O(4)Li2Ti3 square pyramid, and edges with two equivalent O(12)Li2Ti3 square pyramids. The corner-sharing octahedral tilt angles range from 2-11°. In the tenth O site, O(10) is bonded to one Li(2), one Ti(7), and two equivalent Ti(4) atoms to form OLiTi3 trigonal pyramids that share  a cornercorner with one O(4)Li2Ti3 square pyramid,  a cornercorner with one O(9)Li2Ti3 square pyramid, corners with two equivalent O(10)LiTi3 trigonal pyramids,  an edgeedge with one O(14)Li3Ti3 octahedra, edges with two equivalent O(7)Li3Ti3 octahedra, and edges with two equivalent O(11)LiTi3 trigonal pyramids. In the eleventh O site, O(11) is bonded to one Li(3), one Ti(4), and two equivalent Ti(7) atoms to form OLiTi3 trigonal pyramids that share  a cornercorner with one O(1)Li2Ti3 square pyramid,  a cornercorner with one O(12)Li2Ti3 square pyramid, corners with two equivalent O(11)LiTi3 trigonal pyramids,  an edgeedge with one O(7)Li3Ti3 octahedra, edges with two equivalent O(14)Li3Ti3 octahedra, and edges with two equivalent O(10)LiTi3 trigonal pyramids. In the twelfth O site, O(12) is bonded to one Li(3), one Li(4), one Ti(5), and two equivalent Ti(6) atoms to form distorted OLi2Ti3 square pyramids that share corners with two equivalent O(6)Li3Ti3 octahedra, corners with two equivalent O(12)Li2Ti3 square pyramids,  a cornercorner with one O(11)LiTi3 trigonal pyramid,  a cornercorner with one O(2)LiTi3 trigonal pyramid,  an edgeedge with one O(7)Li3Ti3 octahedra, edges with two equivalent O(14)Li3Ti3 octahedra, edges with two equivalent O(15)Li3Ti3 octahedra,  an edgeedge with one O(1)Li2Ti3 square pyramid, and edges with two equivalent O(9)Li2Ti3 square pyramids. The corner-sharing octahedral tilt angles range from 2-12°. In the thirteenth O site, O(13) is bonded in a T-shaped geometry to one Ti(6), one Ti(7), and one Ti(8) atom. In the fourteenth O site, O(14) is bonded to one Li(2), two equivalent Li(3), one Ti(1), one Ti(6), and one Ti(7) atom to form distorted OLi3Ti3 octahedra that share corners with two equivalent O(14)Li3Ti3 octahedra, corners with two equivalent O(4)Li2Ti3 square pyramids,  an edgeedge with one O(15)Li3Ti3 octahedra, edges with two equivalent O(7)Li3Ti3 octahedra,  an edgeedge with one O(9)Li2Ti3 square pyramid, edges with two equivalent O(1)Li2Ti3 square pyramids, edges with two equivalent O(12)Li2Ti3 square pyramids,  an edgeedge with one O(10)LiTi3 trigonal pyramid, and edges with two equivalent O(11)LiTi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 18°. In the fifteenth O site, O(15) is bonded to one Li(1), two equivalent Li(4), one Ti(1), one Ti(6), and one Ti(8) atom to form OLi3Ti3 octahedra that share corners with two equivalent O(15)Li3Ti3 octahedra, corners with two equivalent O(9)Li2Ti3 square pyramids,  an edgeedge with one O(14)Li3Ti3 octahedra, edges with two equivalent O(6)Li3Ti3 octahedra,  an edgeedge with one O(4)Li2Ti3 square pyramid, edges with two equivalent O(1)Li2Ti3 square pyramids, edges with two equivalent O(12)Li2Ti3 square pyramids,  an edgeedge with one O(3)LiTi3 trigonal pyramid, and edges with two equivalent O(2)LiTi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 15°. In the sixteenth O site, O(16) is bonded in a T-shaped geometry to one Ti(1), one Ti(7), and one Ti(8) atom.
LiTi2O4 crystallizes in the monoclinic Pm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(15), one O(3), one O(4), one O(9), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-17°. The Li(1)-O(15) bond length is 2.35 Å. The Li(1)-O(3) bond length is 1.99 Å. The Li(1)-O(4) bond length is 2.00 Å. The Li(1)-O(9) bond length is 2.53 Å. Both Li(1)-O(6) bond lengths are 1.98 Å. In the second Li site, Li(2) is bonded to one O(10), one O(14), one O(4), one O(9), and two equivalent O(7) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and edges with two equivalent Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. The Li(2)-O(10) bond length is 1.99 Å. The Li(2)-O(14) bond length is 2.41 Å. The Li(2)-O(4) bond length is 2.46 Å. The Li(2)-O(9) bond length is 2.01 Å. Both Li(2)-O(7) bond lengths are 1.97 Å. In the third Li site, Li(3) is bonded to one O(1), one O(11), one O(12), one O(7), and two equivalent O(14) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(6)O6 octahedra, and edges with two equivalent Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-18°. The Li(3)-O(1) bond length is 2.53 Å. The Li(3)-O(11) bond length is 1.99 Å. The Li(3)-O(12) bond length is 2.01 Å. The Li(3)-O(7) bond length is 2.33 Å. Both Li(3)-O(14) bond lengths are 1.98 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(12), one O(2), one O(6), and two equivalent O(15) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(6)O6 octahedra, and edges with two equivalent Ti(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. The Li(4)-O(1) bond length is 2.01 Å. The Li(4)-O(12) bond length is 2.46 Å. The Li(4)-O(2) bond length is 2.00 Å. The Li(4)-O(6) bond length is 2.39 Å. Both Li(4)-O(15) bond lengths are 1.97 Å. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(14), one O(15), one O(16), one O(4), and two equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-20°. The Ti(1)-O(14) bond length is 1.97 Å. The Ti(1)-O(15) bond length is 2.23 Å. The Ti(1)-O(16) bond length is 1.89 Å. The Ti(1)-O(4) bond length is 2.09 Å. Both Ti(1)-O(1) bond lengths are 1.99 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(5), one O(6), one O(7), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-21°. The Ti(2)-O(1) bond length is 2.10 Å. The Ti(2)-O(5) bond length is 1.88 Å. The Ti(2)-O(6) bond length is 2.23 Å. The Ti(2)-O(7) bond length is 1.97 Å. Both Ti(2)-O(4) bond lengths are 1.99 Å. In the third Ti site, Ti(3) is bonded to one O(2), one O(5), one O(6), one O(8), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Ti(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-21°. The Ti(3)-O(2) bond length is 2.10 Å. The Ti(3)-O(5) bond length is 1.94 Å. The Ti(3)-O(6) bond length is 2.17 Å. The Ti(3)-O(8) bond length is 2.02 Å. Both Ti(3)-O(3) bond lengths are 1.99 Å. In the fourth Ti site, Ti(4) is bonded to one O(11), one O(5), one O(7), one O(8), and two equivalent O(10) atoms to form TiO6 octahedra that share corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-21°. The Ti(4)-O(11) bond length is 2.10 Å. The Ti(4)-O(5) bond length is 2.02 Å. The Ti(4)-O(7) bond length is 2.17 Å. The Ti(4)-O(8) bond length is 1.94 Å. Both Ti(4)-O(10) bond lengths are 1.99 Å. In the fifth Ti site, Ti(5) is bonded to one O(12), one O(6), one O(7), one O(8), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-21°. The Ti(5)-O(12) bond length is 2.11 Å. The Ti(5)-O(6) bond length is 1.96 Å. The Ti(5)-O(7) bond length is 2.22 Å. The Ti(5)-O(8) bond length is 1.88 Å. Both Ti(5)-O(9) bond lengths are 1.99 Å. In the sixth Ti site, Ti(6) is bonded to one O(13), one O(14), one O(15), one O(9), and two equivalent O(12) atoms to form distorted TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with two equivalent Ti(7)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-19°. The Ti(6)-O(13) bond length is 1.89 Å. The Ti(6)-O(14) bond length is 2.23 Å. The Ti(6)-O(15) bond length is 1.97 Å. The Ti(6)-O(9) bond length is 2.08 Å. Both Ti(6)-O(12) bond lengths are 1.98 Å. In the seventh Ti site, Ti(7) is bonded to one O(10), one O(13), one O(14), one O(16), and two equivalent O(11) atoms to form TiO6 octahedra that share corners with two equivalent Ti(6)O6 octahedra, corners with two equivalent Ti(7)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-18°. The Ti(7)-O(10) bond length is 2.05 Å. The Ti(7)-O(13) bond length is 1.95 Å. The Ti(7)-O(14) bond length is 2.16 Å. The Ti(7)-O(16) bond length is 2.02 Å. Both Ti(7)-O(11) bond lengths are 1.98 Å. In the eighth Ti site, Ti(8) is bonded to one O(13), one O(15), one O(16), one O(3), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-18°. The Ti(8)-O(13) bond length is 2.01 Å. The Ti(8)-O(15) bond length is 2.17 Å. The Ti(8)-O(16) bond length is 1.95 Å. The Ti(8)-O(3) bond length is 2.05 Å. Both Ti(8)-O(2) bond lengths are 1.98 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(4), one Ti(2), and two equivalent Ti(1) atoms to form distorted OLi2Ti3 square pyramids that share corners with two equivalent O(7)Li3Ti3 octahedra, corners with two equivalent O(1)Li2Ti3 square pyramids,  a cornercorner with one O(11)LiTi3 trigonal pyramid,  a cornercorner with one O(2)LiTi3 trigonal pyramid,  an edgeedge with one O(6)Li3Ti3 octahedra, edges with two equivalent O(14)Li3Ti3 octahedra, edges with two equivalent O(15)Li3Ti3 octahedra,  an edgeedge with one O(12)Li2Ti3 square pyramid, and edges with two equivalent O(4)Li2Ti3 square pyramids. The corner-sharing octahedral tilt angles range from 2-12°. In the second O site, O(2) is bonded to one Li(4), one Ti(3), and two equivalent Ti(8) atoms to form OLiTi3 trigonal pyramids that share  a cornercorner with one O(1)Li2Ti3 square pyramid,  a cornercorner with one O(12)Li2Ti3 square pyramid, corners with two equivalent O(2)LiTi3 trigonal pyramids,  an edgeedge with one O(6)Li3Ti3 octahedra, edges with two equivalent O(15)Li3Ti3 octahedra, and edges with two equivalent O(3)LiTi3 trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Ti(8), and two equivalent Ti(3) atoms to form OLiTi3 trigonal pyramids that share  a cornercorner with one O(4)Li2Ti3 square pyramid,  a cornercorner with one O(9)Li2Ti3 square pyramid, corners with two equivalent O(3)LiTi3 trigonal pyramids,  an edgeedge with one O(15)Li3Ti3 octahedra, edges with two equivalent O(6)Li3Ti3 octahedra, and edges with two equivalent O(2)LiTi3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ti(1), and two equivalent Ti(2) atoms to form distorted OLi2Ti3 square pyramids that share corners with two equivalent O(14)Li3Ti3 octahedra, corners with two equivalent O(4)Li2Ti3 square pyramids,  a cornercorner with one O(10)LiTi3 trigonal pyramid,  a cornercorner with one O(3)LiTi3 trigonal pyramid,  an edgeedge with one O(15)Li3Ti3 octahedra, edges with two equivalent O(6)Li3Ti3 octahedra, edges with two equivalent O(7)Li3Ti3 octahedra,  an edgeedge with one O(9)Li2Ti3 square pyramid, and edges with two equivalent O(1)Li2Ti3 square pyramids. The corner-sharing octahedral tilt angles range from 2-11°. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Ti(2), one Ti(3), and one Ti(4) atom. In the sixth O site, O(6) is bonded to one Li(4), two equivalent Li(1), one Ti(2), one Ti(3), and one Ti(5) atom to form OLi3Ti3 octahedra that share corners with two equivalent O(6)Li3Ti3 octahedra, corners with two equivalent O(12)Li2Ti3 square pyramids,  an edgeedge with one O(7)Li3Ti3 octahedra, edges with two equivalent O(15)Li3Ti3 octahedra,  an edgeedge with one O(1)Li2Ti3 square pyramid, edges with two equivalent O(4)Li2Ti3 square pyramids, edges with two equivalent O(9)Li2Ti3 square pyramids,  an edgeedge with one O(2)LiTi3 trigonal pyramid, and edges with two equivalent O(3)LiTi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 17°. In the seventh O site, O(7) is bonded to one Li(3), two equivalent Li(2), one Ti(2), one Ti(4), and one Ti(5) atom to form OLi3Ti3 octahedra that share corners with two equivalent O(7)Li3Ti3 octahedra, corners with two equivalent O(1)Li2Ti3 square pyramids,  an edgeedge with one O(6)Li3Ti3 octahedra, edges with two equivalent O(14)Li3Ti3 octahedra,  an edgeedge with one O(12)Li2Ti3 square pyramid, edges with two equivalent O(4)Li2Ti3 square pyramids, edges with two equivalent O(9)Li2Ti3 square pyramids,  an edgeedge with one O(11)LiTi3 trigonal pyramid, and edges with two equivalent O(10)LiTi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 14°. In the eighth O site, O(8) is bonded in a T-shaped geometry to one Ti(3), one Ti(4), and one Ti(5) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one Ti(6), and two equivalent Ti(5) atoms to form distorted OLi2Ti3 square pyramids that share corners with two equivalent O(15)Li3Ti3 octahedra, corners with two equivalent O(9)Li2Ti3 square pyramids,  a cornercorner with one O(10)LiTi3 trigonal pyramid,  a cornercorner with one O(3)LiTi3 trigonal pyramid,  an edgeedge with one O(14)Li3Ti3 octahedra, edges with two equivalent O(6)Li3Ti3 octahedra, edges with two equivalent O(7)Li3Ti3 octahedra,  an edgeedge with one O(4)Li2Ti3 square pyramid, and edges with two equivalent O(12)Li2Ti3 square pyramids. The corner-sharing octahedral tilt angles range from 2-11°. In the tenth O site, O(10) is bonded to one Li(2), one Ti(7), and two equivalent Ti(4) atoms to form OLiTi3 trigonal pyramids that share  a cornercorner with one O(4)Li2Ti3 square pyramid,  a cornercorner with one O(9)Li2Ti3 square pyramid, corners with two equivalent O(10)LiTi3 trigonal pyramids,  an edgeedge with one O(14)Li3Ti3 octahedra, edges with two equivalent O(7)Li3Ti3 octahedra, and edges with two equivalent O(11)LiTi3 trigonal pyramids. In the eleventh O site, O(11) is bonded to one Li(3), one Ti(4), and two equivalent Ti(7) atoms to form OLiTi3 trigonal pyramids that share  a cornercorner with one O(1)Li2Ti3 square pyramid,  a cornercorner with one O(12)Li2Ti3 square pyramid, corners with two equivalent O(11)LiTi3 trigonal pyramids,  an edgeedge with one O(7)Li3Ti3 octahedra, edges with two equivalent O(14)Li3Ti3 octahedra, and edges with two equivalent O(10)LiTi3 trigonal pyramids. In the twelfth O site, O(12) is bonded to one Li(3), one Li(4), one Ti(5), and two equivalent Ti(6) atoms to form distorted OLi2Ti3 square pyramids that share corners with two equivalent O(6)Li3Ti3 octahedra, corners with two equivalent O(12)Li2Ti3 square pyramids,  a cornercorner with one O(11)LiTi3 trigonal pyramid,  a cornercorner with one O(2)LiTi3 trigonal pyramid,  an edgeedge with one O(7)Li3Ti3 octahedra, edges with two equivalent O(14)Li3Ti3 octahedra, edges with two equivalent O(15)Li3Ti3 octahedra,  an edgeedge with one O(1)Li2Ti3 square pyramid, and edges with two equivalent O(9)Li2Ti3 square pyramids. The corner-sharing octahedral tilt angles range from 2-12°. In the thirteenth O site, O(13) is bonded in a T-shaped geometry to one Ti(6), one Ti(7), and one Ti(8) atom. In the fourteenth O site, O(14) is bonded to one Li(2), two equivalent Li(3), one Ti(1), one Ti(6), and one Ti(7) atom to form distorted OLi3Ti3 octahedra that share corners with two equivalent O(14)Li3Ti3 octahedra, corners with two equivalent O(4)Li2Ti3 square pyramids,  an edgeedge with one O(15)Li3Ti3 octahedra, edges with two equivalent O(7)Li3Ti3 octahedra,  an edgeedge with one O(9)Li2Ti3 square pyramid, edges with two equivalent O(1)Li2Ti3 square pyramids, edges with two equivalent O(12)Li2Ti3 square pyramids,  an edgeedge with one O(10)LiTi3 trigonal pyramid, and edges with two equivalent O(11)LiTi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 18°. In the fifteenth O site, O(15) is bonded to one Li(1), two equivalent Li(4), one Ti(1), one Ti(6), and one Ti(8) atom to form OLi3Ti3 octahedra that share corners with two equivalent O(15)Li3Ti3 octahedra, corners with two equivalent O(9)Li2Ti3 square pyramids,  an edgeedge with one O(14)Li3Ti3 octahedra, edges with two equivalent O(6)Li3Ti3 octahedra,  an edgeedge with one O(4)Li2Ti3 square pyramid, edges with two equivalent O(1)Li2Ti3 square pyramids, edges with two equivalent O(12)Li2Ti3 square pyramids,  an edgeedge with one O(3)LiTi3 trigonal pyramid, and edges with two equivalent O(2)LiTi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 15°. In the sixteenth O site, O(16) is bonded in a T-shaped geometry to one Ti(1), one Ti(7), and one Ti(8) atom.