Materials Data on BaAlO5 by Materials Project

Abstract

BaAlO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.47 Å. Al is bonded to six O atoms to form distorted edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.02 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one Al atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three equivalent Ba and one Al atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to two equivalent Ba and two equivalent Al atoms.