Materials Data on PuAl3 by Materials Project

Abstract

PuAl3 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 twelve Al atoms to form PuAl12 cuboctahedra that share corners with twelve PuAl12 cuboctahedra, edges with eighteen AlPu4Al8 cuboctahedra, faces with six equivalent PuAl12 cuboctahedra, and faces with six AlPu4Al8 cuboctahedra. There are six shorter (2.98 Å) and six longer (3.00 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 AlPu4Al8 cuboctahedra, corners with nine PuAl12 cuboctahedra, edges with twelve AlPu4Al8 cuboctahedra, faces with seven PuAl12 cuboctahedra, and faces with nine AlPu4Al8 cuboctahedra. There are three shorter (2.97 Å) and nine longer (2.99 Å) Pu–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four Pu and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.86–3.13 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four Pu and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.86–3.13 Å. In the third Al site, Al is bonded to four Pu and eight Al atoms to form distorted AlPu4Al8 cuboctahedra that share corners with two equivalent PuAl12 cuboctahedra, corners with ten AlPu4Al8 cuboctahedra, edges with seven PuAl12 cuboctahedra, edges with eight AlPu4Al8 cuboctahedra, faces with four PuAl12 cuboctahedra, and faces with ten AlPu4Al8 cuboctahedra. There are four shorter (2.96 Å) and two longer (3.03 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to four Pu and eight Al atoms to form distorted AlPu4Al8 cuboctahedra that share corners with two equivalent PuAl12 cuboctahedra, corners with ten AlPu4Al8 cuboctahedra, edges with seven PuAl12 cuboctahedra, edges with eight AlPu4Al8 cuboctahedra, faces with four PuAl12 cuboctahedra, and faces with ten AlPu4Al8 cuboctahedra. The Al–Al bond length is 2.96 Å.