Materials Data on YAl3 by Materials Project

Abstract

Al3Y crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to twelve Al atoms to form a mixture of corner and face-sharing YAl12 cuboctahedra. There are a spread of Y–Al bond distances ranging from 3.03–3.11 Å. In the second Y site, Y is bonded to twelve Al atoms to form a mixture of corner and face-sharing YAl12 cuboctahedra. There are six shorter (3.08 Å) and six longer (3.10 Å) Y–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four Y and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.89 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. All Al–Al bond lengths are 3.10 Å.