TiOSO4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. S(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form SO4 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 32-41°. There are five inequivalent O sites. In the first O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(2) and one S(1) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one S(1) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one Ti(2) atom.
TiOSO4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. Both Ti(1)-O(2) bond lengths are 2.02 Å. Both Ti(1)-O(3) bond lengths are 2.14 Å. Both Ti(1)-O(4) bond lengths are 1.78 Å. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. Both Ti(2)-O(1) bond lengths are 2.00 Å. Both Ti(2)-O(4) bond lengths are 1.86 Å. Both Ti(2)-O(5) bond lengths are 1.99 Å. S(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form SO4 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 32-41°. The S(1)-O(1) bond length is 1.47 Å. The S(1)-O(2) bond length is 1.48 Å. The S(1)-O(3) bond length is 1.44 Å. The S(1)-O(5) bond length is 1.49 Å. There are five inequivalent O sites. In the first O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(2) and one S(1) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one S(1) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one Ti(2) atom.