Li2Ti3O6 crystallizes in the orthorhombic Fddd 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 two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with five equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra, edges with four equivalent Ti(2)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. 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 two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with five equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. 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 edge and corner-sharing OLi2Ti3 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids.
Li2Ti3O6 crystallizes in the orthorhombic Fddd 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 two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with five equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. Both Li(1)-O(2) bond lengths are 1.99 Å. There are two shorter (1.99 Å) and two longer (2.24 Å) Li(1)-O(1) bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra, edges with four equivalent Ti(2)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. Both Ti(1)-O(2) bond lengths are 2.04 Å. All Ti(1)-O(1) bond lengths are 2.02 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 two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with five equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. Both Ti(2)-O(2) bond lengths are 2.04 Å. There are two shorter (1.99 Å) and two longer (2.08 Å) Ti(2)-O(1) bond lengths. 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 edge and corner-sharing OLi2Ti3 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids.