Materials Data on Ti2(SO4)3 by Materials Project

Abstract

Ti2(SO4)3 crystallizes in the trigonal R-3 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 TiO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.05 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.05 Å) Ti–O bond lengths. S+5.33+ 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 26–35°. There is three shorter (1.48 Å) and one 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 S+5.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S+5.33+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S+5.33+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S+5.33+ atom.