Materials Data on PmPu3 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1316710· OSTI ID:1316710

Pu3Pm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc 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 Pm atoms to form PuPm4Pu8 cuboctahedra that share corners with four equivalent PmPu12 cuboctahedra, corners with fourteen PuPm4Pu8 cuboctahedra, edges with six equivalent PmPu12 cuboctahedra, edges with twelve PuPm4Pu8 cuboctahedra, faces with four equivalent PmPu12 cuboctahedra, and faces with sixteen PuPm4Pu8 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.39–3.57 Å. There are two shorter (3.46 Å) and two longer (3.48 Å) Pu–Pm bond lengths. In the second Pu site, Pu is bonded to eight Pu and four equivalent Pm atoms to form PuPm4Pu8 cuboctahedra that share corners with four equivalent PmPu12 cuboctahedra, corners with fourteen PuPm4Pu8 cuboctahedra, edges with six equivalent PmPu12 cuboctahedra, edges with twelve PuPm4Pu8 cuboctahedra, faces with four equivalent PmPu12 cuboctahedra, and faces with sixteen PuPm4Pu8 cuboctahedra. All Pu–Pu bond lengths are 3.40 Å. There are two shorter (3.46 Å) and two longer (3.48 Å) Pu–Pm bond lengths. In the third Pu site, Pu is bonded to eight Pu and four equivalent Pm atoms to form PuPm4Pu8 cuboctahedra that share corners with four equivalent PmPu12 cuboctahedra, corners with fourteen PuPm4Pu8 cuboctahedra, edges with six equivalent PmPu12 cuboctahedra, edges with twelve PuPm4Pu8 cuboctahedra, faces with four equivalent PmPu12 cuboctahedra, and faces with sixteen PuPm4Pu8 cuboctahedra. There are two shorter (3.46 Å) and two longer (3.48 Å) Pu–Pm bond lengths. Pm is bonded to twelve Pu atoms to form PmPu12 cuboctahedra that share corners with six equivalent PmPu12 cuboctahedra, corners with twelve PuPm4Pu8 cuboctahedra, edges with eighteen PuPm4Pu8 cuboctahedra, faces with eight equivalent PmPu12 cuboctahedra, and faces with twelve PuPm4Pu8 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: 1316710
• Report Number(s): mp-1006164
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Pm-Pu
PmPu3
crystal structure