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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PuAl3 by Materials Project

PuAl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu is bonded to twelve equivalent Al atoms to form PuAl12 cuboctahedra that share corners with twelve equivalent PuAl12 cuboctahedra, edges with twenty-four equivalent AlPu4Al8 cuboctahedra, faces with six equivalent PuAl12 cuboctahedra, and faces with twelve equivalent AlPu4Al8 cuboctahedra. All Pu–Al bond lengths are 2.96 Å. Al is bonded to four equivalent Pu and eight equivalent Al atoms to form AlPu4Al8 cuboctahedra that share corners with twelve equivalent AlPu4Al8 cuboctahedra, edges with eight equivalent PuAl12 cuboctahedra, edges with sixteen equivalent AlPu4Al8 cuboctahedra, faces with four equivalent PuAl12 cuboctahedra, and faces with fourteen equivalent AlPu4Al8 cuboctahedra. All Al–Al bond lengths are 2.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuAl3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu3Al by Materials Project

Pu3Al is Uranium Silicide structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to eight equivalent Pu and four equivalent Al atoms to form PuPu8Al4 cuboctahedra that share corners with twelve equivalent PuPu8Al4 cuboctahedra, edges with eight equivalent AlPu12 cuboctahedra, edges with sixteen equivalent PuPu8Al4 cuboctahedra, faces with four equivalent AlPu12 cuboctahedra, and faces with fourteen PuPu8Al4 cuboctahedra. All Pu–Pu bond lengths are 3.09 Å. All Pu–Al bond lengths are 3.14 Å. In the second Pu site, Pu is bonded to eight Pu and four equivalent Al atoms to form distorted PuPu8Al4 cuboctahedra that share corners with twelve equivalent PuPu8Al4 cuboctahedra, edges with eight equivalent AlPu12 cuboctahedra, edges with sixteen PuPu8Al4 cuboctahedra, faces with four equivalent AlPu12 cuboctahedra, and faces with fourteen PuPu8Al4 cuboctahedra. All Pu–Pu bond lengths are 3.14 Å. All Pu–Al bond lengths are 3.09 Å. Al is bonded to twelve Pu atoms to form AlPu12 cuboctahedra that share corners with twelve equivalent AlPu12 cuboctahedra, edges with twenty-four PuPu8Al4 cuboctahedra, faces with six equivalent AlPu12 cuboctahedra, and faces with twelve PuPu8Al4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuAl2 by Materials Project

PuAl2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pu is bonded in a 12-coordinate geometry to four equivalent Pu and twelve equivalent Al atoms. All Pu–Pu bond lengths are 3.26 Å. All Pu–Al bond lengths are 3.13 Å. Al is bonded to six equivalent Pu and six equivalent Al atoms to form a mixture of edge, face, and corner-sharing AlPu6Al6 cuboctahedra. All Al–Al bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuAl3 by Materials Project

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.

36 MATERIALS SCIENCE↗