Materials Data on Mg2AlO6 by Materials Project

Abstract

Mg2AlO6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mg2AlO6 sheet oriented in the (0, 0, 1) direction. Mg is bonded to six O atoms to form distorted MgO6 octahedra that share edges with three equivalent MgO6 octahedra and edges with three equivalent AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.14 Å. Al is bonded to six O atoms to form AlO6 octahedra that share edges with six equivalent MgO6 octahedra. There is two shorter (1.86 Å) and four longer (1.89 Å) Al–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Mg and one Al atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Mg and one Al atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Mg and one Al atom.