Materials Data on Nd3Zn by Materials Project

Abstract

Nd3Zn 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 Zn atoms to form distorted NdNd8Zn4 cuboctahedra that share corners with twelve equivalent NdNd8Zn4 cuboctahedra, edges with eight equivalent ZnNd12 cuboctahedra, edges with sixteen NdNd8Zn4 cuboctahedra, faces with four equivalent ZnNd12 cuboctahedra, and faces with fourteen NdNd8Zn4 cuboctahedra. There are four shorter (3.40 Å) and four longer (3.47 Å) Nd–Nd bond lengths. All Nd–Zn bond lengths are 3.47 Å. In the second Nd site, Nd is bonded to eight equivalent Nd and four equivalent Zn atoms to form distorted NdNd8Zn4 cuboctahedra that share corners with four equivalent NdNd8Zn4 cuboctahedra, corners with eight equivalent ZnNd12 cuboctahedra, edges with twenty-four NdNd8Zn4 cuboctahedra, faces with six equivalent ZnNd12 cuboctahedra, and faces with twelve NdNd8Zn4 cuboctahedra. All Nd–Zn bond lengths are 3.40 Å. Zn is bonded to twelve Nd atoms to form ZnNd12 cuboctahedra that share corners with four equivalent ZnNd12 cuboctahedra, corners with eight equivalent NdNd8Zn4 cuboctahedra, edges with eight equivalent ZnNd12 cuboctahedra, edges with sixteen equivalent NdNd8Zn4 cuboctahedra, faces with four equivalent ZnNd12 cuboctahedra, and faces with fourteen NdNd8Zn4 cuboctahedra.