Materials Data on Ba7Al10 by Materials Project

Abstract

Ba7Al10 is Tungsten boride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to seven Al atoms. There are a spread of Ba–Al bond distances ranging from 3.63–3.67 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to nine Al atoms. There are three shorter (3.50 Å) and six longer (3.59 Å) Ba–Al bond lengths. In the third Ba site, Ba is bonded in a 4-coordinate geometry to ten Al atoms. There are a spread of Ba–Al bond distances ranging from 3.44–3.59 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to six equivalent Al atoms. All Ba–Al bond lengths are 3.85 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to five Ba and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–2.90 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. In the third Al site, Al is bonded in a distorted q6 geometry to seven Ba and three equivalent Al atoms.