Materials Data on Ca3Al2O6 by Materials Project

Abstract

Ca3Al2O6 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one calcium molecule and one Ca4Al3O9 framework. In the Ca4Al3O9 framework, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.30 Å) and six longer (2.78 Å) Ca–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.79 Å) and four longer (2.01 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.82 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing OCa4Al square pyramids. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two Al3+ atoms.