Materials Data on PrHo3 by Materials Project

Abstract

Ho3Pr 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 Pr atoms to form HoPr4Ho8 cuboctahedra that share corners with four equivalent PrHo12 cuboctahedra, corners with fourteen HoPr4Ho8 cuboctahedra, edges with six equivalent PrHo12 cuboctahedra, edges with twelve HoPr4Ho8 cuboctahedra, faces with four equivalent PrHo12 cuboctahedra, and faces with sixteen HoPr4Ho8 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.53–3.68 Å. There are two shorter (3.56 Å) and two longer (3.63 Å) Ho–Pr bond lengths. In the second Ho site, Ho is bonded to eight equivalent Ho and four equivalent Pr atoms to form HoPr4Ho8 cuboctahedra that share corners with four equivalent PrHo12 cuboctahedra, corners with fourteen HoPr4Ho8 cuboctahedra, edges with six equivalent PrHo12 cuboctahedra, edges with twelve equivalent HoPr4Ho8 cuboctahedra, faces with four equivalent PrHo12 cuboctahedra, and faces with sixteen HoPr4Ho8 cuboctahedra. There are two shorter (3.56 Å) and two longer (3.63 Å) Ho–Pr bond lengths. Pr is bonded to twelve Ho atoms to form PrHo12 cuboctahedra that share corners with six equivalent PrHo12 cuboctahedra, corners with twelve HoPr4Ho8 cuboctahedra, edges with eighteen HoPr4Ho8 cuboctahedra, faces with eight equivalent PrHo12 cuboctahedra, and faces with twelve HoPr4Ho8 cuboctahedra.