Materials Data on CeAlCu4 by Materials Project

Abstract

CeCu4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (3.30 Å) and twelve longer (3.63 Å) Ce–Cu bond lengths. All Ce–Al bond lengths are 3.30 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Cu atoms. All Cu–Cu bond lengths are 2.77 Å. In the second Cu site, Cu is bonded to four equivalent Ce, six Cu, and two equivalent Al atoms to form a mixture of distorted face, edge, and corner-sharing CuCe4Al2Cu6 cuboctahedra. There are two shorter (2.84 Å) and two longer (2.88 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.78 Å. Al is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Cu atoms.