Materials Data on PuNi3 by Materials Project
PuNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Pu–Ni bond distances ranging from 2.91–3.04 Å. In the second Pu site, Pu is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.88 Å) and twelve longer (3.21 Å) Pu–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Pu and seven Ni atoms to form a mixture of face, edge, and corner-sharing NiPu5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.54 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pu and nine Ni atoms. All Ni–Ni bond lengths are 2.88 Å. In the third Ni site, Ni is bonded to six equivalent Pu and six equivalent Ni atoms to form NiPu6Ni6 cuboctahedra that share corners with twelve equivalent NiPu5Ni7 cuboctahedra, edges with six equivalent NiPu6Ni6 cuboctahedra, and faces with eighteen equivalent NiPu5Ni7 cuboctahedra.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1279582
- Report Number(s):
- mp-636403
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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