Materials Data on Ca3Al2O12 by Materials Project

Abstract

Ca3Al2O12 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share edges with four equivalent CaO8 hexagonal bipyramids and edges with four equivalent AlO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.48–2.51 Å. Al is bonded to six O atoms to form distorted AlO6 octahedra that share edges with six equivalent CaO8 hexagonal bipyramids. All Al–O bond lengths are 1.85 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Al atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Al atom.