Materials Data on PuAl3 by Materials Project

Abstract

PuAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to twelve Al atoms to form PuAl12 cuboctahedra that share corners with six equivalent PuAl12 cuboctahedra, edges with six equivalent AlPu4Al8 cuboctahedra, faces with six equivalent AlPu4Al8 cuboctahedra, and faces with eight equivalent PuAl12 cuboctahedra. There are six shorter (3.04 Å) and six longer (3.06 Å) Pu–Al bond lengths. In the second Pu site, Pu is bonded to twelve Al atoms to form PuAl12 cuboctahedra that share corners with six equivalent AlPu4Al8 cuboctahedra, corners with nine equivalent PuAl12 cuboctahedra, edges with six equivalent AlPu4Al8 cuboctahedra, faces with three equivalent AlPu4Al8 cuboctahedra, and faces with seven PuAl12 cuboctahedra. There are a spread of Pu–Al bond distances ranging from 3.00–3.06 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four Pu and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.84–2.93 Å. In the second Al site, Al is bonded to four Pu and eight Al atoms to form distorted AlPu4Al8 cuboctahedra that share corners with four equivalent PuAl12 cuboctahedra, corners with six equivalent AlPu4Al8 cuboctahedra, edges with four equivalent AlPu4Al8 cuboctahedra, edges with six PuAl12 cuboctahedra, faces with four PuAl12 cuboctahedra, and faces with four equivalent AlPu4Al8 cuboctahedra. All Al–Al bond lengths are 3.06 Å.