Materials Data on TiSO5 by Materials Project

Abstract

TiOSO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.79–2.18 Å. In the second Ti4+ site, 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 31°. There are a spread of Ti–O bond distances ranging from 1.88–2.02 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are five 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 bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms.