Materials Data on Nd3Y by Materials Project

Abstract

Nd3Y is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to twelve Nd atoms to form NdNd12 cuboctahedra that share corners with six equivalent NdNd12 cuboctahedra, corners with six equivalent YNd6Y6 cuboctahedra, edges with six equivalent YNd6Y6 cuboctahedra, edges with eighteen NdNd12 cuboctahedra, and faces with eighteen NdNd12 cuboctahedra. There are six shorter (3.65 Å) and six longer (3.68 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to nine Nd and three equivalent Y atoms to form NdNd9Y3 cuboctahedra that share corners with eighteen equivalent NdNd9Y3 cuboctahedra, edges with six equivalent YNd6Y6 cuboctahedra, edges with twelve NdNd12 cuboctahedra, faces with six equivalent YNd6Y6 cuboctahedra, and faces with fourteen NdNd12 cuboctahedra. All Nd–Nd bond lengths are 3.65 Å. All Nd–Y bond lengths are 3.61 Å. Y is bonded to six equivalent Nd and six equivalent Y atoms to form YNd6Y6 cuboctahedra that share corners with six equivalent NdNd12 cuboctahedra, corners with six equivalent YNd6Y6 cuboctahedra, edges with six equivalent YNd6Y6 cuboctahedra, edges with eighteen NdNd12 cuboctahedra, faces with six equivalent YNd6Y6 cuboctahedra, and faces with twelve equivalent NdNd9Y3 cuboctahedra. All Y–Y bond lengths are 3.65 Å.