Materials Data on LaAlCu4 by Materials Project

Abstract

LaCu4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fourteen Cu and four equivalent Al atoms. There are a spread of La–Cu bond distances ranging from 2.97–3.33 Å. All La–Al bond lengths are 3.38 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent La, four equivalent Cu, and two equivalent Al atoms. All Cu–Cu bond lengths are 2.59 Å. Both Cu–Al bond lengths are 2.57 Å. In the second Cu site, Cu is bonded to four equivalent La, six Cu, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing CuLa4Al2Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.65 Å. Both Cu–Al bond lengths are 2.59 Å. Al is bonded in a 12-coordinate geometry to four equivalent La and eight Cu atoms.