Materials Data on ErPu3 by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1316717· OSTI ID:1316717

Pu3Er is Magnesium-derived 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 Er atoms to form PuEr4Pu8 cuboctahedra that share corners with four equivalent ErPu12 cuboctahedra, corners with fourteen PuEr4Pu8 cuboctahedra, edges with six equivalent ErPu12 cuboctahedra, edges with twelve PuEr4Pu8 cuboctahedra, faces with four equivalent ErPu12 cuboctahedra, and faces with sixteen PuEr4Pu8 cuboctahedra. There are six shorter (3.37 Å) and two longer (3.48 Å) Pu–Pu bond lengths. There are two shorter (3.40 Å) and two longer (3.42 Å) Pu–Er bond lengths. In the second Pu site, Pu is bonded to eight Pu and four equivalent Er atoms to form PuEr4Pu8 cuboctahedra that share corners with four equivalent ErPu12 cuboctahedra, corners with fourteen PuEr4Pu8 cuboctahedra, edges with six equivalent ErPu12 cuboctahedra, edges with twelve PuEr4Pu8 cuboctahedra, faces with four equivalent ErPu12 cuboctahedra, and faces with sixteen PuEr4Pu8 cuboctahedra. There are three shorter (3.37 Å) and one longer (3.48 Å) Pu–Pu bond lengths. There are two shorter (3.40 Å) and two longer (3.42 Å) Pu–Er bond lengths. In the third Pu site, Pu is bonded to eight Pu and four equivalent Er atoms to form PuEr4Pu8 cuboctahedra that share corners with four equivalent ErPu12 cuboctahedra, corners with fourteen PuEr4Pu8 cuboctahedra, edges with six equivalent ErPu12 cuboctahedra, edges with twelve PuEr4Pu8 cuboctahedra, faces with four equivalent ErPu12 cuboctahedra, and faces with sixteen PuEr4Pu8 cuboctahedra. There are three shorter (3.37 Å) and one longer (3.48 Å) Pu–Pu bond lengths. There are two shorter (3.40 Å) and two longer (3.42 Å) Pu–Er bond lengths. Er is bonded to twelve Pu atoms to form ErPu12 cuboctahedra that share corners with six equivalent ErPu12 cuboctahedra, corners with twelve PuEr4Pu8 cuboctahedra, edges with eighteen PuEr4Pu8 cuboctahedra, faces with eight equivalent ErPu12 cuboctahedra, and faces with twelve PuEr4Pu8 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: 1316717
• Report Number(s): mp-1006258
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Er-Pu
ErPu3
crystal structure