Materials Data on NdHo3 by Materials Project

Abstract

Ho3Nd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to eight Ho and four equivalent Nd atoms to form HoNd4Ho8 cuboctahedra that share corners with four equivalent NdHo12 cuboctahedra, corners with fourteen HoNd4Ho8 cuboctahedra, edges with six equivalent NdHo12 cuboctahedra, edges with twelve HoNd4Ho8 cuboctahedra, faces with four equivalent NdHo12 cuboctahedra, and faces with sixteen HoNd4Ho8 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.53–3.66 Å. There are two shorter (3.55 Å) and two longer (3.63 Å) Ho–Nd bond lengths. In the second Ho site, Ho is bonded to eight equivalent Ho and four equivalent Nd atoms to form HoNd4Ho8 cuboctahedra that share corners with four equivalent NdHo12 cuboctahedra, corners with fourteen HoNd4Ho8 cuboctahedra, edges with six equivalent NdHo12 cuboctahedra, edges with twelve equivalent HoNd4Ho8 cuboctahedra, faces with four equivalent NdHo12 cuboctahedra, and faces with sixteen HoNd4Ho8 cuboctahedra. There are two shorter (3.55 Å) and two longer (3.63 Å) Ho–Nd bond lengths. Nd is bonded to twelve Ho atoms to form NdHo12 cuboctahedra that share corners with six equivalent NdHo12 cuboctahedra, corners with twelve HoNd4Ho8 cuboctahedra, edges with eighteen HoNd4Ho8 cuboctahedra, faces with eight equivalent NdHo12 cuboctahedra, and faces with twelve HoNd4Ho8 cuboctahedra.