Li2TiSiO5 crystallizes in the tetragonal P4/nmm space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. Ti(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(2) atoms. Si(1) is bonded to four equivalent O(2) atoms to form SiO4 tetrahedra that share corners with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent Li(1) and one Ti(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLi2TiSi trigonal pyramids.
Li2TiSiO5 crystallizes in the tetragonal P4/nmm space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. Both Li(1)-O(1) bond lengths are 2.48 Å. All Li(1)-O(2) bond lengths are 2.08 Å. Ti(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(2) atoms. The Ti(1)-O(1) bond length is 1.72 Å. All Ti(1)-O(2) bond lengths are 1.99 Å. Si(1) is bonded to four equivalent O(2) atoms to form SiO4 tetrahedra that share corners with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Si(1)-O(2) bond lengths are 1.65 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent Li(1) and one Ti(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLi2TiSi trigonal pyramids.