LiTiPO4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-69°. Ti(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form TiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-69°. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-60°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Ti(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one P(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Ti(1), and one P(1) atom.
LiTiPO4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-69°. Both Li(1)-O(1) bond lengths are 2.20 Å. Both Li(1)-O(2) bond lengths are 2.24 Å. Both Li(1)-O(3) bond lengths are 2.12 Å. Ti(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form TiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-69°. The Ti(1)-O(1) bond length is 2.25 Å. The Ti(1)-O(3) bond length is 2.19 Å. There are two shorter (2.14 Å) and two longer (2.26 Å) Ti(1)-O(2) bond lengths. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-60°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.55 Å. Both P(1)-O(2) bond lengths are 1.58 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Ti(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one P(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Ti(1), and one P(1) atom.