Materials Data on HoPu3 by Materials Project

Abstract

Pu3Ho is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Ho atoms to form PuHo4Pu8 cuboctahedra that share corners with four equivalent HoPu12 cuboctahedra, corners with fourteen equivalent PuHo4Pu8 cuboctahedra, edges with six equivalent HoPu12 cuboctahedra, edges with twelve PuHo4Pu8 cuboctahedra, faces with four equivalent HoPu12 cuboctahedra, and faces with sixteen PuHo4Pu8 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.39–3.51 Å. There are two shorter (3.44 Å) and two longer (3.45 Å) Pu–Ho bond lengths. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Ho atoms to form PuHo4Pu8 cuboctahedra that share corners with four equivalent HoPu12 cuboctahedra, corners with fourteen PuHo4Pu8 cuboctahedra, edges with six equivalent HoPu12 cuboctahedra, edges with twelve equivalent PuHo4Pu8 cuboctahedra, faces with four equivalent HoPu12 cuboctahedra, and faces with sixteen PuHo4Pu8 cuboctahedra. There are two shorter (3.44 Å) and two longer (3.45 Å) Pu–Ho bond lengths. Ho is bonded to twelve Pu atoms to form HoPu12 cuboctahedra that share corners with six equivalent HoPu12 cuboctahedra, corners with twelve PuHo4Pu8 cuboctahedra, edges with eighteen PuHo4Pu8 cuboctahedra, faces with eight equivalent HoPu12 cuboctahedra, and faces with twelve PuHo4Pu8 cuboctahedra.