Materials Data on Al3Cu by Materials Project

Abstract

CuAl3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Al atoms. All Cu–Al bond lengths are 2.62 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Al atoms to form AlAl12 cuboctahedra that share corners with twenty AlAl12 cuboctahedra, edges with eight equivalent AlAl4Cu4 cuboctahedra, and faces with eight equivalent AlAl12 cuboctahedra. There are four shorter (2.83 Å) and eight longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four equivalent Cu and four equivalent Al atoms to form distorted AlAl4Cu4 cuboctahedra that share corners with sixteen AlAl12 cuboctahedra, edges with sixteen AlAl12 cuboctahedra, and faces with six equivalent AlAl4Cu4 cuboctahedra.