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DOE OSTI2020

Materials Data on CePu4 by Materials Project

Pu4Ce is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Pu sites. In the first Pu site, Pu is bonded to nine Pu and three equivalent Ce atoms to form PuCe3Pu9 cuboctahedra that share corners with twelve PuCe3Pu9 cuboctahedra, edges with six equivalent CeCe6Pu6 cuboctahedra, edges with eighteen PuCe3Pu9 cuboctahedra, faces with six equivalent CeCe6Pu6 cuboctahedra, and faces with twelve PuCe3Pu9 cuboctahedra. There are three shorter (3.20 Å) and six longer (3.29 Å) Pu–Pu bond lengths. All Pu–Ce bond lengths are 3.34 Å. In the second Pu site, Pu is bonded to twelve Pu atoms to form PuPu12 cuboctahedra that share corners with three equivalent CeCe6Pu6 cuboctahedra, corners with nine PuCe3Pu9 cuboctahedra, edges with three equivalent CeCe6Pu6 cuboctahedra, edges with twenty-one PuCe3Pu9 cuboctahedra, and faces with eighteen PuCe3Pu9 cuboctahedra. There are three shorter (3.21 Å) and six longer (3.29 Å) Pu–Pu bond lengths. In the third Pu site, Pu is bonded to twelve Pu atoms to form PuPu12 cuboctahedra that share corners with three equivalent CeCe6Pu6 cuboctahedra, corners with nine PuCe3Pu9 cuboctahedra, edges with three equivalent CeCe6Pu6 cuboctahedra, edges with twenty-one PuCe3Pu9 cuboctahedra, and faces with eighteen PuCe3Pu9 cuboctahedra. There are three shorter (3.20 Å) and six longer (3.29 Å) Pu–Pu bond lengths. In the fourth Pu site, Pu is bonded to twelve Pu atoms to form PuPu12 cuboctahedra that share corners with three equivalent CeCe6Pu6 cuboctahedra, corners with nine PuPu12 cuboctahedra, edges with three equivalent CeCe6Pu6 cuboctahedra, edges with twenty-one PuPu12 cuboctahedra, and faces with eighteen PuPu12 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.20–3.29 Å. In the fifth Pu site, Pu is bonded to twelve Pu atoms to form PuPu12 cuboctahedra that share corners with three equivalent CeCe6Pu6 cuboctahedra, corners with nine PuPu12 cuboctahedra, edges with three equivalent CeCe6Pu6 cuboctahedra, edges with twenty-one PuPu12 cuboctahedra, and faces with eighteen PuPu12 cuboctahedra. There are three shorter (3.20 Å) and six longer (3.29 Å) Pu–Pu bond lengths. In the sixth Pu site, Pu is bonded to twelve Pu atoms to form PuPu12 cuboctahedra that share corners with three equivalent CeCe6Pu6 cuboctahedra, corners with nine PuCe3Pu9 cuboctahedra, edges with three equivalent CeCe6Pu6 cuboctahedra, edges with twenty-one PuCe3Pu9 cuboctahedra, and faces with eighteen PuCe3Pu9 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.20–3.29 Å. In the seventh Pu site, Pu is bonded to twelve Pu atoms to form PuPu12 cuboctahedra that share corners with three equivalent CeCe6Pu6 cuboctahedra, corners with nine PuCe3Pu9 cuboctahedra, edges with three equivalent CeCe6Pu6 cuboctahedra, edges with twenty-one PuCe3Pu9 cuboctahedra, and faces with eighteen PuCe3Pu9 cuboctahedra. There are three shorter (3.20 Å) and six longer (3.29 Å) Pu–Pu bond lengths. Ce is bonded to six equivalent Pu and six equivalent Ce atoms to form CeCe6Pu6 cuboctahedra that share corners with six PuPu12 cuboctahedra, corners with six equivalent CeCe6Pu6 cuboctahedra, edges with six equivalent CeCe6Pu6 cuboctahedra, edges with eighteen PuCe3Pu9 cuboctahedra, faces with six equivalent CeCe6Pu6 cuboctahedra, and faces with twelve equivalent PuCe3Pu9 cuboctahedra. All Ce–Ce bond lengths are 3.29 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CePu by Materials Project

Pu(Ce) 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 six equivalent Pu and six Ce atoms to form PuCe6Pu6 cuboctahedra that share corners with twelve PuCe6Pu6 cuboctahedra, edges with twelve PuCe6Pu6 cuboctahedra, edges with twelve CeCe6Pu6 cuboctahedra, faces with six equivalent PuCe6Pu6 cuboctahedra, and faces with twelve CeCe6Pu6 cuboctahedra. All Pu–Pu bond lengths are 3.30 Å. All Pu–Ce bond lengths are 3.25 Å. In the second Pu site, Pu is bonded to ten equivalent Pu and six Ce atoms to form PuCe6Pu10 cuboctahedra that share corners with ten CeCe6Pu6 cuboctahedra, corners with twelve PuCe6Pu6 cuboctahedra, edges with eight CeCe6Pu6 cuboctahedra, edges with sixteen PuCe6Pu6 cuboctahedra, faces with sixteen equivalent PuCe6Pu10 cuboctahedra, and faces with eighteen CeCe6Pu6 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.30–6.59 Å. All Pu–Ce bond lengths are 3.25 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to six equivalent Pu and six equivalent Ce atoms to form CeCe6Pu6 cuboctahedra that share corners with twelve CeCe6Pu6 cuboctahedra, edges with twelve equivalent PuCe6Pu6 cuboctahedra, edges with twelve CeCe6Pu6 cuboctahedra, faces with six equivalent CeCe6Pu6 cuboctahedra, and faces with twelve equivalent PuCe6Pu6 cuboctahedra. All Ce–Ce bond lengths are 3.30 Å. In the second Ce site, Ce is bonded to six Pu and six equivalent Ce atoms to form CeCe6Pu6 cuboctahedra that share corners with five equivalent PuCe6Pu10 cuboctahedra, corners with twelve CeCe6Pu6 cuboctahedra, edges with ten PuCe6Pu6 cuboctahedra, edges with twelve CeCe6Pu6 cuboctahedra, faces with six equivalent CeCe6Pu6 cuboctahedra, and faces with fifteen PuCe6Pu6 cuboctahedra. All Ce–Ce bond lengths are 3.30 Å. In the third Ce site, Ce is bonded to six Pu and six equivalent Ce atoms to form CeCe6Pu6 cuboctahedra that share corners with five equivalent PuCe6Pu10 cuboctahedra, corners with twelve CeCe6Pu6 cuboctahedra, edges with ten PuCe6Pu6 cuboctahedra, edges with twelve CeCe6Pu6 cuboctahedra, faces with six equivalent CeCe6Pu6 cuboctahedra, and faces with fifteen PuCe6Pu6 cuboctahedra. All Ce–Pu bond lengths are 3.25 Å. All Ce–Ce bond lengths are 3.30 Å.

36 MATERIALS SCIENCE↗