Materials Data on Nd3Pu by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1688988· OSTI ID:1688988

PuNd3 is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Pu is bonded to six equivalent Pu and six equivalent Nd atoms to form PuNd6Pu6 cuboctahedra that share corners with six equivalent PuNd6Pu6 cuboctahedra, corners with six equivalent NdNd12 cuboctahedra, edges with six equivalent PuNd6Pu6 cuboctahedra, edges with eighteen NdNd12 cuboctahedra, faces with six equivalent PuNd6Pu6 cuboctahedra, and faces with twelve equivalent NdNd9Pu3 cuboctahedra. There are four shorter (3.46 Å) and two longer (3.54 Å) Pu–Pu bond lengths. There are two shorter (3.40 Å) and four longer (3.42 Å) Pu–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to twelve Nd atoms to form NdNd12 cuboctahedra that share corners with six equivalent PuNd6Pu6 cuboctahedra, corners with six equivalent NdNd12 cuboctahedra, edges with six equivalent PuNd6Pu6 cuboctahedra, edges with eighteen NdNd12 cuboctahedra, and faces with eighteen NdNd12 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.46–3.69 Å. In the second Nd site, Nd is bonded to three equivalent Pu and nine Nd atoms to form distorted NdNd9Pu3 cuboctahedra that share corners with eighteen equivalent NdNd9Pu3 cuboctahedra, edges with six equivalent PuNd6Pu6 cuboctahedra, edges with twelve NdNd12 cuboctahedra, faces with six equivalent PuNd6Pu6 cuboctahedra, and faces with fourteen NdNd12 cuboctahedra. There are four shorter (3.46 Å) and two longer (3.54 Å) Nd–Nd bond lengths.

• 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: 1688988
• Report Number(s): mp-1220730
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Nd-Pu
Nd3Pu
crystal structure