Ti(OH)PO4 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-49°. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(3), one O(5), one O(6), and one O(8) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-49°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-37°. In the second P site, P(2) is bonded to one O(10), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-41°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Ti(1), one Ti(2), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one Ti(2) 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. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom.
Ti(OH)PO4 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-49°. The Ti(1)-O(1) bond length is 2.41 Å. The Ti(1)-O(2) bond length is 1.97 Å. The Ti(1)-O(3) bond length is 1.81 Å. The Ti(1)-O(4) bond length is 1.95 Å. The Ti(1)-O(7) bond length is 1.93 Å. The Ti(1)-O(9) bond length is 1.93 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(3), one O(5), one O(6), and one O(8) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-49°. The Ti(2)-O(1) bond length is 2.41 Å. The Ti(2)-O(10) bond length is 1.93 Å. The Ti(2)-O(3) bond length is 1.81 Å. The Ti(2)-O(5) bond length is 1.94 Å. The Ti(2)-O(6) bond length is 2.00 Å. The Ti(2)-O(8) bond length is 1.94 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-37°. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.55 Å. The P(1)-O(6) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(10), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-41°. The P(2)-O(10) bond length is 1.55 Å. The P(2)-O(7) bond length is 1.55 Å. The P(2)-O(8) bond length is 1.54 Å. The P(2)-O(9) bond length is 1.54 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.99 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. The H(2)-O(1) bond length is 0.99 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Ti(1), one Ti(2), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one Ti(2) 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. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom.