Materials Data on NpGa5Ni by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1355634· OSTI ID:1355634

NpNiGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Np is bonded to twelve Ga atoms to form NpGa12 cuboctahedra that share corners with four equivalent NpGa12 cuboctahedra, faces with four equivalent NpGa12 cuboctahedra, and faces with four equivalent GaNp4Ga8 cuboctahedra. There are eight shorter (2.99 Å) and four longer (3.00 Å) Np–Ga bond lengths. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.51 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Np, two equivalent Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–3.00 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Np, two equivalent Ni, and seven Ga atoms. There are two shorter (2.99 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded to four equivalent Np and eight Ga atoms to form distorted GaNp4Ga8 cuboctahedra that share corners with four equivalent GaNp4Ga8 cuboctahedra, faces with four equivalent NpGa12 cuboctahedra, and faces with four equivalent GaNp4Ga8 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: 1355634
• Report Number(s): mp-1025198
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-Ni-Np
NpGa5Ni
crystal structure