Materials Data on BaAl2O8 by Materials Project

Abstract

BaAl2O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.15 Å. There are two inequivalent Al sites. In the first Al site, 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 1.82–2.01 Å. In the second Al site, Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.95 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one 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 two equivalent Ba and one Al atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Ba and two Al atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ba and one Al atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Ba and two Al atoms.