Materials Data on LaAl2Cu3 by Materials Project

Abstract

LaCu3Al2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a distorted hexagonal planar geometry to ten Cu and eight equivalent Al atoms. There are a spread of La–Cu bond distances ranging from 3.03–3.41 Å. All La–Al bond lengths are 3.37 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent La, four equivalent Cu, and four equivalent Al atoms to form distorted CuLa4Al4Cu4 cuboctahedra that share corners with eight equivalent CuLa4Al4Cu4 cuboctahedra, corners with eight equivalent AlLa4Al2Cu6 cuboctahedra, edges with two equivalent CuLa4Al4Cu4 cuboctahedra, edges with eight equivalent AlLa4Al2Cu6 cuboctahedra, faces with two equivalent CuLa4Al4Cu4 cuboctahedra, and faces with eight equivalent AlLa4Al2Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.58 Å. All Cu–Al bond lengths are 2.63 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent La, two equivalent Cu, and four equivalent Al atoms. All Cu–Al bond lengths are 2.61 Å. Al is bonded to four equivalent La, six Cu, and two equivalent Al atoms to form distorted AlLa4Al2Cu6 cuboctahedra that share corners with four equivalent CuLa4Al4Cu4 cuboctahedra, corners with twelve equivalent AlLa4Al2Cu6 cuboctahedra, edges with four equivalent CuLa4Al4Cu4 cuboctahedra, edges with six equivalent AlLa4Al2Cu6 cuboctahedra, faces with four equivalent CuLa4Al4Cu4 cuboctahedra, and faces with six equivalent AlLa4Al2Cu6 cuboctahedra. Both Al–Al bond lengths are 2.69 Å.