LiTiOPO4 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 distorted LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and faces with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. Ti(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-59°. P(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-56°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Ti(1) atoms. In the third O site, O(3) 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 fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom.
LiTiOPO4 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 distorted LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and faces with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. Both Li(1)-O(1) bond lengths are 2.04 Å. Both Li(1)-O(2) bond lengths are 2.10 Å. Both Li(1)-O(3) bond lengths are 2.20 Å. Ti(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-59°. The Ti(1)-O(3) bond length is 2.05 Å. The Ti(1)-O(4) bond length is 1.90 Å. Both Ti(1)-O(1) bond lengths are 1.99 Å. There is one shorter (1.73 Å) and one longer (2.19 Å) Ti(1)-O(2) bond length. P(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-56°. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.53 Å. Both P(1)-O(1) bond lengths are 1.53 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Ti(1) atoms. In the third O site, O(3) 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 fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom.