Materials Data on BaAl2O6 by Materials Project

Abstract

BaAl2O6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.36 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. In the second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.95 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba, one Al, and one O atom. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two Al atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Ba and one Al atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two equivalent Al atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ba and one O atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ba and two equivalent Al atoms.