Materials Data on Al2(SO4)3 by Materials Project

Abstract

Al2(SO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Al–O bond lengths are 1.89 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Al–O bond lengths are 1.90 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 26–37°. There is one shorter (1.47 Å) and three longer (1.48 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 Al3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one S6+ atom.