Materials Data on Ca4Al6SO16 by Materials Project

Abstract

Ca4Al6SO16 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ca2+ is bonded in a distorted trigonal non-coplanar geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.86 Å) Ca–O bond lengths. Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Al3+ atoms.