Materials Data on TiSO6 by Materials Project

Abstract

TiO2(SO4) crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with three equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–O bond distances ranging from 1.82–2.15 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–50°. There is one shorter (1.45 Å) and three longer (1.51 Å) S–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Ti atoms. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ti and one S atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ti and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Ti atom.