Materials Data on NdEr3 by Materials Project

Abstract

Er3Nd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Nd atoms to form ErNd4Er8 cuboctahedra that share corners with four equivalent NdEr12 cuboctahedra, corners with fourteen ErNd4Er8 cuboctahedra, edges with six equivalent NdEr12 cuboctahedra, edges with twelve ErNd4Er8 cuboctahedra, faces with four equivalent NdEr12 cuboctahedra, and faces with sixteen ErNd4Er8 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.52–3.67 Å. There are two shorter (3.55 Å) and two longer (3.62 Å) Er–Nd bond lengths. In the second Er site, Er is bonded to eight Er and four equivalent Nd atoms to form ErNd4Er8 cuboctahedra that share corners with four equivalent NdEr12 cuboctahedra, corners with fourteen ErNd4Er8 cuboctahedra, edges with six equivalent NdEr12 cuboctahedra, edges with twelve ErNd4Er8 cuboctahedra, faces with four equivalent NdEr12 cuboctahedra, and faces with sixteen ErNd4Er8 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.52–3.67 Å. There are two shorter (3.55 Å) and two longer (3.62 Å) Er–Nd bond lengths. Nd is bonded to twelve Er atoms to form NdEr12 cuboctahedra that share corners with six equivalent NdEr12 cuboctahedra, corners with twelve ErNd4Er8 cuboctahedra, edges with eighteen ErNd4Er8 cuboctahedra, faces with eight equivalent NdEr12 cuboctahedra, and faces with twelve ErNd4Er8 cuboctahedra.