Materials Data on CePu3 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1696356· OSTI ID:1696356

Pu3Ce is beta Cu3Ti-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Ce atoms to form distorted PuCe4Pu8 cuboctahedra that share corners with four equivalent CePu12 cuboctahedra, corners with fourteen PuCe4Pu8 cuboctahedra, edges with six equivalent CePu12 cuboctahedra, edges with twelve PuCe4Pu8 cuboctahedra, faces with four equivalent CePu12 cuboctahedra, and faces with sixteen PuCe4Pu8 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.24–3.43 Å. There are two shorter (3.27 Å) and two longer (3.39 Å) Pu–Ce bond lengths. In the second Pu site, Pu is bonded to eight Pu and four equivalent Ce atoms to form distorted PuCe4Pu8 cuboctahedra that share corners with four equivalent CePu12 cuboctahedra, corners with fourteen PuCe4Pu8 cuboctahedra, edges with six equivalent CePu12 cuboctahedra, edges with twelve PuCe4Pu8 cuboctahedra, faces with four equivalent CePu12 cuboctahedra, and faces with sixteen PuCe4Pu8 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.23–3.44 Å. There are two shorter (3.27 Å) and two longer (3.37 Å) Pu–Ce bond lengths. In the third Pu site, Pu is bonded to eight Pu and four equivalent Ce atoms to form distorted PuCe4Pu8 cuboctahedra that share corners with four equivalent CePu12 cuboctahedra, corners with fourteen PuCe4Pu8 cuboctahedra, edges with six equivalent CePu12 cuboctahedra, edges with twelve PuCe4Pu8 cuboctahedra, faces with four equivalent CePu12 cuboctahedra, and faces with sixteen PuCe4Pu8 cuboctahedra. There are two shorter (3.27 Å) and two longer (3.37 Å) Pu–Ce bond lengths. Ce is bonded to twelve Pu atoms to form CePu12 cuboctahedra that share corners with six equivalent CePu12 cuboctahedra, corners with twelve PuCe4Pu8 cuboctahedra, edges with eighteen PuCe4Pu8 cuboctahedra, faces with eight equivalent CePu12 cuboctahedra, and faces with twelve PuCe4Pu8 cuboctahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1696356
• Report Number(s): mp-1184000
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Pu
CePu3
crystal structure