Materials Data on Ce4Pu by Materials Project

Abstract

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.