Materials Data on NdBeCu4 by Materials Project

Abstract

BeNdCu4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Be is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Cu atoms. All Be–Nd bond lengths are 2.98 Å. All Be–Cu bond lengths are 2.41 Å. Nd is bonded in a 6-coordinate geometry to three equivalent Be and fifteen Cu atoms. There are three shorter (2.98 Å) and twelve longer (3.22 Å) Nd–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Nd and six equivalent Cu atoms to form distorted CuNd3Cu6 cuboctahedra that share corners with eighteen CuNd3Cu6 cuboctahedra, edges with twelve equivalent CuNd4Be2Cu6 cuboctahedra, and faces with eight CuNd3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.46 Å. In the second Cu site, Cu is bonded to two equivalent Be, four equivalent Nd, and six Cu atoms to form a mixture of distorted edge, face, and corner-sharing CuNd4Be2Cu6 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.66 Å) Cu–Cu bond lengths.