Materials Data on Ba3Al5 by Materials Project

Abstract

Ba3Al5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six equivalent Ba and twelve Al atoms. All Ba–Ba bond lengths are 3.97 Å. There are six shorter (3.90 Å) and six longer (4.03 Å) Ba–Al bond lengths. In the second Ba site, Ba is bonded in a 4-coordinate geometry to three equivalent Ba and ten Al atoms. There are a spread of Ba–Al bond distances ranging from 3.51–3.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. All Al–Al bond lengths are 2.74 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to six Ba and four Al atoms. Both Al–Al bond lengths are 2.82 Å.