Materials Data on TiSO5 by Materials Project

Abstract

TiOSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–O bond distances ranging from 1.80–2.14 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–25°. There is two shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Ti4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ti4+ and one S6+ atom.