Materials Data on Ba4Al5 by Materials Project
Al5Ba4 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 3-coordinate geometry to nine Al atoms. There are three shorter (3.54 Å) and six longer (3.61 Å) Ba–Al bond lengths. In the second Ba site, Ba is bonded in a 1-coordinate geometry to seven Al atoms. There are three shorter (3.63 Å) and four longer (3.73 Å) Ba–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to six Ba and four Al atoms. There are two shorter (2.75 Å) and two longer (2.88 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted q6 geometry to seven Ba and three equivalent Al atoms.