Materials Data on TbPu3 by Materials Project

Abstract

Pu3Tb is beta Cu3Ti-like 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 Tb atoms to form PuTb4Pu8 cuboctahedra that share corners with four equivalent TbPu12 cuboctahedra, corners with fourteen PuTb4Pu8 cuboctahedra, edges with six equivalent TbPu12 cuboctahedra, edges with twelve PuTb4Pu8 cuboctahedra, faces with four equivalent TbPu12 cuboctahedra, and faces with sixteen PuTb4Pu8 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.40–3.53 Å. There are two shorter (3.45 Å) and two longer (3.47 Å) Pu–Tb bond lengths. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Tb atoms to form PuTb4Pu8 cuboctahedra that share corners with four equivalent TbPu12 cuboctahedra, corners with fourteen PuTb4Pu8 cuboctahedra, edges with six equivalent TbPu12 cuboctahedra, edges with twelve equivalent PuTb4Pu8 cuboctahedra, faces with four equivalent TbPu12 cuboctahedra, and faces with sixteen PuTb4Pu8 cuboctahedra. There are two shorter (3.45 Å) and two longer (3.47 Å) Pu–Tb bond lengths. Tb is bonded to twelve Pu atoms to form TbPu12 cuboctahedra that share corners with six equivalent TbPu12 cuboctahedra, corners with twelve PuTb4Pu8 cuboctahedra, edges with eighteen PuTb4Pu8 cuboctahedra, faces with eight equivalent TbPu12 cuboctahedra, and faces with twelve PuTb4Pu8 cuboctahedra.