Materials Data on NdY3 by Materials Project

Abstract

NdY3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded to twelve Y atoms to form NdY12 cuboctahedra that share corners with four equivalent NdY12 cuboctahedra, corners with eight equivalent YNd4Y8 cuboctahedra, edges with eight equivalent NdY12 cuboctahedra, edges with sixteen equivalent YNd4Y8 cuboctahedra, faces with four equivalent NdY12 cuboctahedra, and faces with fourteen YNd4Y8 cuboctahedra. All Nd–Y bond lengths are 3.61 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Nd and eight Y atoms to form YNd4Y8 cuboctahedra that share corners with twelve equivalent YNd4Y8 cuboctahedra, edges with eight equivalent NdY12 cuboctahedra, edges with sixteen YNd4Y8 cuboctahedra, faces with four equivalent NdY12 cuboctahedra, and faces with fourteen YNd4Y8 cuboctahedra. All Y–Y bond lengths are 3.61 Å. In the second Y site, Y is bonded to four equivalent Nd and eight equivalent Y atoms to form YNd4Y8 cuboctahedra that share corners with four equivalent YNd4Y8 cuboctahedra, corners with eight equivalent NdY12 cuboctahedra, edges with twenty-four YNd4Y8 cuboctahedra, faces with six equivalent NdY12 cuboctahedra, and faces with twelve YNd4Y8 cuboctahedra.