Materials Data on Ca4Al6O13 by Materials Project

Abstract

Ca4Al6O13 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form distorted CaO4 trigonal pyramids that share corners with six equivalent AlO4 tetrahedra and corners with three equivalent CaO4 trigonal pyramids. There are three shorter (2.28 Å) and one longer (2.37 Å) Ca–O bond lengths. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with four equivalent CaO4 trigonal pyramids. All Al–O bond lengths are 1.77 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Ca2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Al3+ atoms.