DOI: 10.17188/1654855
title: Materials Data on CePu4 by Materials Project

description: 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.