TiPO4F crystallizes in the monoclinic C2/c space group. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form TiO4F2 octahedra that share corners with two equivalent Ti(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Ti(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 34-35°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) 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. F(1) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms.
TiPO4F crystallizes in the monoclinic C2/c space group. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form TiO4F2 octahedra that share corners with two equivalent Ti(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. Both Ti(1)-O(1) bond lengths are 1.92 Å. Both Ti(1)-O(2) bond lengths are 1.93 Å. Both Ti(1)-F(1) bond lengths are 1.98 Å. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Ti(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 34-35°. Both P(1)-O(1) bond lengths are 1.55 Å. Both P(1)-O(2) bond lengths are 1.54 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) 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. F(1) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms.