Materials Data on Al41V4 by Materials Project

Abstract

V4Al41 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded to twelve Al atoms to form corner-sharing VAl12 cuboctahedra. There are six shorter (2.57 Å) and six longer (2.84 Å) V–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to thirteen Al atoms. There are a spread of Al–Al bond distances ranging from 3.07–3.12 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent V and ten Al atoms. There are two shorter (2.71 Å) and eight longer (2.85 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to one V and eleven Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–3.16 Å. In the fourth Al site, Al is bonded in a 4-coordinate geometry to sixteen Al atoms. In the fifth Al site, Al is bonded in a 11-coordinate geometry to one V and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.85 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent V and ten Al atoms. All Al–Al bond lengths are 2.86 Å.