Materials Data on PuTh by Materials Project

Abstract

PuTh is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded to six equivalent Pu and six equivalent Th atoms to form PuPu6Th6 cuboctahedra that share corners with twelve PuPu6Th6 cuboctahedra, edges with twelve PuPu6Th6 cuboctahedra, edges with twelve equivalent ThPu6Th6 cuboctahedra, faces with six equivalent PuPu6Th6 cuboctahedra, and faces with twelve equivalent ThPu6Th6 cuboctahedra. All Pu–Pu bond lengths are 3.49 Å. All Pu–Th bond lengths are 3.45 Å. In the second Pu site, Pu is bonded to six equivalent Pu and six Th atoms to form PuPu6Th6 cuboctahedra that share corners with five equivalent ThPu6Th10 cuboctahedra, corners with twelve PuPu6Th6 cuboctahedra, edges with ten ThPu6Th6 cuboctahedra, edges with twelve PuPu6Th6 cuboctahedra, faces with six equivalent PuPu6Th6 cuboctahedra, and faces with fifteen ThPu6Th6 cuboctahedra. All Pu–Pu bond lengths are 3.49 Å. All Pu–Th bond lengths are 3.45 Å. In the third Pu site, Pu is bonded to six equivalent Pu and six Th atoms to form PuPu6Th6 cuboctahedra that share corners with five equivalent ThPu6Th10 cuboctahedra, corners with twelve PuPu6Th6 cuboctahedra, edges with ten ThPu6Th6 cuboctahedra, edges with twelve PuPu6Th6 cuboctahedra, faces with six equivalent PuPu6Th6 cuboctahedra, and faces with fifteen ThPu6Th6 cuboctahedra. All Pu–Pu bond lengths are 3.49 Å. All Pu–Th bond lengths are 3.45 Å. There are two inequivalent Th sites. In the first Th site, Th is bonded to six Pu and six equivalent Th atoms to form ThPu6Th6 cuboctahedra that share corners with twelve ThPu6Th6 cuboctahedra, edges with twelve PuPu6Th6 cuboctahedra, edges with twelve ThPu6Th6 cuboctahedra, faces with six equivalent ThPu6Th6 cuboctahedra, and faces with twelve PuPu6Th6 cuboctahedra. All Th–Th bond lengths are 3.49 Å. In the second Th site, Th is bonded to six Pu and ten equivalent Th atoms to form ThPu6Th10 cuboctahedra that share corners with ten PuPu6Th6 cuboctahedra, corners with twelve ThPu6Th6 cuboctahedra, edges with eight PuPu6Th6 cuboctahedra, edges with sixteen ThPu6Th6 cuboctahedra, faces with sixteen equivalent ThPu6Th10 cuboctahedra, and faces with eighteen PuPu6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.49–6.98 Å.