Materials Data on Nd3Cu by Materials Project

Abstract

Nd3Cu is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to eight Nd and four equivalent Cu atoms to form distorted NdNd8Cu4 cuboctahedra that share corners with twelve equivalent NdNd8Cu4 cuboctahedra, edges with eight equivalent NdNd8Cu4 cuboctahedra, edges with eight equivalent CuNd12 cuboctahedra, faces with four equivalent CuNd12 cuboctahedra, and faces with ten equivalent NdNd8Cu4 cuboctahedra. There are four shorter (3.32 Å) and four longer (3.46 Å) Nd–Nd bond lengths. All Nd–Cu bond lengths are 3.46 Å. In the second Nd site, Nd is bonded in a distorted square co-planar geometry to eight equivalent Nd and four equivalent Cu atoms. All Nd–Cu bond lengths are 3.32 Å. Cu is bonded to twelve Nd atoms to form CuNd12 cuboctahedra that share corners with four equivalent CuNd12 cuboctahedra, edges with eight equivalent CuNd12 cuboctahedra, edges with sixteen equivalent NdNd8Cu4 cuboctahedra, faces with four equivalent CuNd12 cuboctahedra, and faces with eight equivalent NdNd8Cu4 cuboctahedra.