Materials Data on Pu3Ta by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1729282· OSTI ID:1729282

Pu3Ta is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Ta atoms to form PuPu8Ta4 cuboctahedra that share corners with twelve equivalent PuPu8Ta4 cuboctahedra, edges with eight equivalent TaPu12 cuboctahedra, edges with sixteen PuPu8Ta4 cuboctahedra, faces with four equivalent TaPu12 cuboctahedra, and faces with fourteen PuPu8Ta4 cuboctahedra. There are four shorter (3.14 Å) and four longer (3.20 Å) Pu–Pu bond lengths. All Pu–Ta bond lengths are 3.14 Å. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Ta atoms to form PuPu8Ta4 cuboctahedra that share corners with four equivalent PuPu8Ta4 cuboctahedra, corners with eight equivalent TaPu12 cuboctahedra, edges with twenty-four PuPu8Ta4 cuboctahedra, faces with six equivalent TaPu12 cuboctahedra, and faces with twelve PuPu8Ta4 cuboctahedra. All Pu–Ta bond lengths are 3.20 Å. Ta is bonded to twelve Pu atoms to form TaPu12 cuboctahedra that share corners with four equivalent TaPu12 cuboctahedra, corners with eight equivalent PuPu8Ta4 cuboctahedra, edges with eight equivalent TaPu12 cuboctahedra, edges with sixteen equivalent PuPu8Ta4 cuboctahedra, faces with four equivalent TaPu12 cuboctahedra, and faces with fourteen PuPu8Ta4 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: 1729282
• Report Number(s): mp-1186826
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Pu-Ta
Pu3Ta
crystal structure