Materials Data on YbPu3 by Materials Project

Abstract

Pu3Yb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Yb atoms to form PuYb4Pu8 cuboctahedra that share corners with four equivalent YbPu12 cuboctahedra, corners with fourteen PuYb4Pu8 cuboctahedra, edges with six equivalent YbPu12 cuboctahedra, edges with twelve PuYb4Pu8 cuboctahedra, faces with four equivalent YbPu12 cuboctahedra, and faces with sixteen PuYb4Pu8 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.35–3.52 Å. There are two shorter (3.40 Å) and two longer (3.44 Å) Pu–Yb bond lengths. In the second Pu site, Pu is bonded to eight Pu and four equivalent Yb atoms to form PuYb4Pu8 cuboctahedra that share corners with four equivalent YbPu12 cuboctahedra, corners with fourteen PuYb4Pu8 cuboctahedra, edges with six equivalent YbPu12 cuboctahedra, edges with twelve PuYb4Pu8 cuboctahedra, faces with four equivalent YbPu12 cuboctahedra, and faces with sixteen PuYb4Pu8 cuboctahedra. All Pu–Pu bond lengths are 3.35 Å. There are two shorter (3.40 Å) and two longer (3.44 Å) Pu–Yb bond lengths. In the third Pu site, Pu is bonded to eight Pu and four equivalent Yb atoms to form PuYb4Pu8 cuboctahedra that share corners with four equivalent YbPu12 cuboctahedra, corners with fourteen PuYb4Pu8 cuboctahedra, edges with six equivalent YbPu12 cuboctahedra, edges with twelve PuYb4Pu8 cuboctahedra, faces with four equivalent YbPu12 cuboctahedra, and faces with sixteen PuYb4Pu8 cuboctahedra. There are one shorter (3.36 Å) and one longer (3.52 Å) Pu–Pu bond lengths. There are two shorter (3.40 Å) and two longer (3.44 Å) Pu–Yb bond lengths. Yb is bonded to twelve Pu atoms to form YbPu12 cuboctahedra that share corners with six equivalent YbPu12 cuboctahedra, corners with twelve PuYb4Pu8 cuboctahedra, edges with eighteen PuYb4Pu8 cuboctahedra, faces with eight equivalent YbPu12 cuboctahedra, and faces with twelve PuYb4Pu8 cuboctahedra.