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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 Ce4Pu by Materials Project

PuCe4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pu is bonded to six equivalent Pu and six equivalent Ce atoms to form PuCe6Pu6 cuboctahedra that share corners with six equivalent PuCe6Pu6 cuboctahedra, corners with six CeCe12 cuboctahedra, edges with six equivalent PuCe6Pu6 cuboctahedra, edges with eighteen CeCe9Pu3 cuboctahedra, faces with six equivalent PuCe6Pu6 cuboctahedra, and faces with twelve equivalent CeCe9Pu3 cuboctahedra. All Pu–Pu bond lengths are 3.21 Å. All Pu–Ce bond lengths are 3.14 Å. There are eight inequivalent Ce sites. In the first Ce site, Ce is bonded to three equivalent Pu and nine Ce atoms to form CeCe9Pu3 cuboctahedra that share corners with twelve CeCe9Pu3 cuboctahedra, edges with six equivalent PuCe6Pu6 cuboctahedra, edges with eighteen CeCe9Pu3 cuboctahedra, faces with six equivalent PuCe6Pu6 cuboctahedra, and faces with twelve CeCe9Pu3 cuboctahedra. There are six shorter (3.21 Å) and three longer (3.30 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent PuCe6Pu6 cuboctahedra, corners with nine CeCe9Pu3 cuboctahedra, edges with three equivalent PuCe6Pu6 cuboctahedra, edges with twenty-one CeCe9Pu3 cuboctahedra, and faces with eighteen CeCe9Pu3 cuboctahedra. There are six shorter (3.21 Å) and three longer (3.29 Å) Ce–Ce bond lengths. In the third Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent PuCe6Pu6 cuboctahedra, corners with nine CeCe9Pu3 cuboctahedra, edges with three equivalent PuCe6Pu6 cuboctahedra, edges with twenty-one CeCe9Pu3 cuboctahedra, and faces with eighteen CeCe9Pu3 cuboctahedra. There are six shorter (3.21 Å) and three longer (3.30 Å) Ce–Ce bond lengths. In the fourth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent PuCe6Pu6 cuboctahedra, corners with nine CeCe9Pu3 cuboctahedra, edges with three equivalent PuCe6Pu6 cuboctahedra, edges with twenty-one CeCe9Pu3 cuboctahedra, and faces with eighteen CeCe9Pu3 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.21–3.30 Å. In the fifth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent PuCe6Pu6 cuboctahedra, corners with nine CeCe9Pu3 cuboctahedra, edges with three equivalent PuCe6Pu6 cuboctahedra, edges with twenty-one CeCe9Pu3 cuboctahedra, and faces with eighteen CeCe9Pu3 cuboctahedra. There are six shorter (3.21 Å) and three longer (3.30 Å) Ce–Ce bond lengths. In the sixth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent PuCe6Pu6 cuboctahedra, corners with fourteen CeCe12 cuboctahedra, edges with three equivalent PuCe6Pu6 cuboctahedra, edges with nineteen CeCe9Pu3 cuboctahedra, and faces with twenty-one CeCe9Pu3 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.21–3.30 Å. In the seventh Ce site, Ce is bonded to sixteen Ce atoms to form CeCe16 cuboctahedra that share corners with three equivalent PuCe6Pu6 cuboctahedra, corners with nineteen CeCe9Pu3 cuboctahedra, edges with three equivalent PuCe6Pu6 cuboctahedra, edges with twenty-one CeCe9Pu3 cuboctahedra, and faces with thirty-four CeCe12 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.21–6.42 Å. In the eighth Ce site, Ce is bonded to three equivalent Pu and nine Ce atoms to form CeCe9Pu3 cuboctahedra that share corners with seventeen CeCe9Pu3 cuboctahedra, edges with six equivalent PuCe6Pu6 cuboctahedra, edges with sixteen CeCe9Pu3 cuboctahedra, faces with six equivalent PuCe6Pu6 cuboctahedra, and faces with fifteen CeCe16 cuboctahedra. All Ce–Pu bond lengths are 3.14 Å. All Ce–Ce bond lengths are 3.21 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↗