Materials Data on Ca4Al6SO12 by Materials Project

Abstract

Ca4Al6SO12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ca2+ is bonded to one S2- and three equivalent O2- atoms to form distorted CaSO3 tetrahedra that share corners with three equivalent CaSO3 tetrahedra and corners with six equivalent AlO4 tetrahedra. The Ca–S bond length is 2.78 Å. All Ca–O bond lengths are 2.29 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CaSO3 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. S2- is bonded in a tetrahedral geometry to four equivalent Ca2+ atoms. O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Al3+ atoms.