LiTi2O4 crystallizes in the monoclinic P2/m space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and faces with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with eight equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Ti site, Ti(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with eight equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of distorted edge and corner-sharing OLi2Ti3 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), and two equivalent Ti(1) atoms.
LiTi2O4 crystallizes in the monoclinic P2/m space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and faces with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles are 46°. Both Li(1)-O(2) bond lengths are 1.87 Å. All Li(1)-O(1) bond lengths are 2.10 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with eight equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. Both Ti(1)-O(1) bond lengths are 2.06 Å. All Ti(1)-O(2) bond lengths are 1.99 Å. In the second Ti site, Ti(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with eight equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. Both Ti(2)-O(2) bond lengths are 2.04 Å. All Ti(2)-O(1) bond lengths are 2.03 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of distorted edge and corner-sharing OLi2Ti3 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), and two equivalent Ti(1) atoms.