Materials Data on LaAl3Cu by Materials Project

Abstract

LaCuAl3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Al atoms. All La–Cu bond lengths are 3.36 Å. There are a spread of La–Al bond distances ranging from 3.21–3.45 Å. Cu is bonded in a 5-coordinate geometry to four equivalent La and five Al atoms. There are one shorter (2.44 Å) and four longer (2.49 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to four equivalent La, one Cu, and four equivalent Al atoms. All Al–Al bond lengths are 2.73 Å. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to four equivalent La, two equivalent Cu, and two equivalent Al atoms.