Materials Data on NdAlCu4 by Materials Project

Abstract

NdCu4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (3.08 Å) and twelve longer (3.35 Å) Nd–Cu bond lengths. All Nd–Al bond lengths are 3.08 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Nd, six equivalent Cu, and three equivalent Al atoms to form CuNd3Al3Cu6 cuboctahedra that share corners with nine equivalent AlNd3Cu9 cuboctahedra, corners with twelve equivalent CuNd4Al2Cu6 cuboctahedra, edges with six equivalent CuNd3Al3Cu6 cuboctahedra, faces with three equivalent AlNd3Cu9 cuboctahedra, and faces with twenty CuNd3Al3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.54 Å. All Cu–Al bond lengths are 3.08 Å. In the second Cu site, Cu is bonded to four equivalent Nd, six Cu, and two equivalent Al atoms to form distorted CuNd4Al2Cu6 cuboctahedra that share corners with four equivalent AlNd3Cu9 cuboctahedra, corners with twenty CuNd3Al3Cu6 cuboctahedra, edges with ten equivalent CuNd4Al2Cu6 cuboctahedra, faces with six equivalent AlNd3Cu9 cuboctahedra, and faces with sixteen CuNd3Al3Cu6 cuboctahedra. There are two shorter (2.65 Å) and two longer (2.68 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.55 Å. Al is bonded to three equivalent Nd and nine Cu atoms to form distorted AlNd3Cu9 cuboctahedra that share corners with twenty-one CuNd3Al3Cu6 cuboctahedra, edges with six equivalent AlNd3Cu9 cuboctahedra, faces with two equivalent AlNd3Cu9 cuboctahedra, and faces with twenty-one CuNd3Al3Cu6 cuboctahedra.