TiO2(SO4) crystallizes in the orthorhombic Pnma space group. Ti(1) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with three equivalent S(1)O4 tetrahedra. The corner-sharing octahedra are not tilted. S(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form SO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-38°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a single-bond geometry to one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Ti(1) atom.
TiO2(SO4) crystallizes in the orthorhombic Pnma space group. Ti(1) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with three equivalent S(1)O4 tetrahedra. The corner-sharing octahedra are not tilted. The Ti(1)-O(3) bond length is 2.03 Å. The Ti(1)-O(5) bond length is 1.91 Å. Both Ti(1)-O(1) bond lengths are 1.85 Å. Both Ti(1)-O(4) bond lengths are 2.06 Å. S(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form SO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-38°. The S(1)-O(2) bond length is 1.45 Å. The S(1)-O(3) bond length is 1.49 Å. Both S(1)-O(4) bond lengths are 1.49 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a single-bond geometry to one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Ti(1) atom.