Materials Data on La(Al5Cu)2 by Materials Project

Abstract

La(CuAl5)2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to four equivalent Cu and sixteen Al atoms. All La–Cu bond lengths are 3.59 Å. There are a spread of La–Al bond distances ranging from 3.24–3.42 Å. Cu is bonded in a 12-coordinate geometry to two equivalent La and eight Al atoms. There are four shorter (2.60 Å) and four longer (2.70 Å) Cu–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one La, two equivalent Cu, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.91 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent La, two equivalent Cu, and six Al atoms. Both Al–Al bond lengths are 2.71 Å. In the third Al site, Al is bonded to two equivalent La and ten Al atoms to form a mixture of corner and face-sharing AlLa2Al10 cuboctahedra. Both Al–Al bond lengths are 2.62 Å.