Materials Data on CeAlCu by Materials Project

CeCuAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 5-coordinate geometry to five Cu and six equivalent Al atoms. There are four shorter (2.96 Å) and one longer (2.97 Å) Ce–Cu bond lengths. There are two shorter (3.22 Å) and four longer (3.30 Å) Ce–Al bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted q6 geometry to three equivalent Ce and six equivalent Al atoms. All Cu–Al bond lengths are 2.63 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Al atoms. All Cu–Al bond lengths are 2.80 Å. Al is bonded to six equivalent Ce, four Cu, and two equivalent Al atoms to form a mixture of distorted face, edge, and corner-sharing AlCe6Al2Cu4 cuboctahedra. Both Al–Al bond lengths are 2.82 Å.