Li2Ti3O6 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. 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 four equivalent Li(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the second Ti site, Ti(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ti(2), and two equivalent Ti(1) atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(2), and two equivalent Ti(1) atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids.
Li2Ti3O6 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. Both Li(1)-O(1) bond lengths are 2.17 Å. All Li(1)-O(2) bond lengths are 2.18 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 four equivalent Li(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. Both Ti(1)-O(1) bond lengths are 2.04 Å. There are two shorter (2.02 Å) and two longer (2.05 Å) Ti(1)-O(2) bond lengths. In the second Ti site, Ti(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. Both Ti(2)-O(1) bond lengths are 2.00 Å. All Ti(2)-O(2) bond lengths are 2.05 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ti(2), and two equivalent Ti(1) atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(2), and two equivalent Ti(1) atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids.