Materials Data on SmHo3 by Materials Project

Abstract

Ho3Sm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to eight Ho and four equivalent Sm atoms to form HoSm4Ho8 cuboctahedra that share corners with four equivalent SmHo12 cuboctahedra, corners with fourteen HoSm4Ho8 cuboctahedra, edges with six equivalent SmHo12 cuboctahedra, edges with twelve HoSm4Ho8 cuboctahedra, faces with four equivalent SmHo12 cuboctahedra, and faces with sixteen HoSm4Ho8 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.53–3.64 Å. There are two shorter (3.55 Å) and two longer (3.61 Å) Ho–Sm bond lengths. In the second Ho site, Ho is bonded to eight Ho and four equivalent Sm atoms to form HoSm4Ho8 cuboctahedra that share corners with four equivalent SmHo12 cuboctahedra, corners with fourteen HoSm4Ho8 cuboctahedra, edges with six equivalent SmHo12 cuboctahedra, edges with twelve HoSm4Ho8 cuboctahedra, faces with four equivalent SmHo12 cuboctahedra, and faces with sixteen HoSm4Ho8 cuboctahedra. Both Ho–Ho bond lengths are 3.53 Å. There are two shorter (3.55 Å) and two longer (3.61 Å) Ho–Sm bond lengths. In the third Ho site, Ho is bonded to eight Ho and four equivalent Sm atoms to form HoSm4Ho8 cuboctahedra that share corners with four equivalent SmHo12 cuboctahedra, corners with fourteen HoSm4Ho8 cuboctahedra, edges with six equivalent SmHo12 cuboctahedra, edges with twelve HoSm4Ho8 cuboctahedra, faces with four equivalent SmHo12 cuboctahedra, and faces with sixteen HoSm4Ho8 cuboctahedra. There are two shorter (3.55 Å) and two longer (3.61 Å) Ho–Sm bond lengths. Sm is bonded to twelve Ho atoms to form SmHo12 cuboctahedra that share corners with six equivalent SmHo12 cuboctahedra, corners with twelve HoSm4Ho8 cuboctahedra, edges with eighteen HoSm4Ho8 cuboctahedra, faces with eight equivalent SmHo12 cuboctahedra, and faces with twelve HoSm4Ho8 cuboctahedra.