Materials Data on CeAl3Cu by Materials Project

Abstract

CeCuAl3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Cu and twelve Al atoms. All Ce–Cu bond lengths are 3.41 Å. There are eight shorter (3.24 Å) and four longer (3.41 Å) Ce–Al bond lengths. Cu is bonded to four equivalent Ce and eight Al atoms to form distorted CuCe4Al8 tetrahedra that share corners with four equivalent AlCe4Al4Cu4 cuboctahedra, corners with twelve equivalent CuCe4Al8 tetrahedra, edges with two equivalent AlCe4Al4Cu4 cuboctahedra, faces with four equivalent AlCe4Al4Cu4 cuboctahedra, and faces with four equivalent CuCe4Al8 tetrahedra. There are four shorter (2.54 Å) and four longer (2.99 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to four equivalent Ce, two equivalent Cu, and three Al atoms. There are one shorter (2.52 Å) and two longer (2.54 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four equivalent Ce, four equivalent Cu, and four equivalent Al atoms to form AlCe4Al4Cu4 cuboctahedra that share corners with twelve equivalent AlCe4Al4Cu4 cuboctahedra, corners with four equivalent CuCe4Al8 tetrahedra, edges with two equivalent CuCe4Al8 tetrahedra, faces with four equivalent AlCe4Al4Cu4 cuboctahedra, and faces with four equivalent CuCe4Al8 tetrahedra.