Materials Data on NbAu4 by Materials Project
NbAu4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nb4+ is bonded in a hexagonal planar geometry to six equivalent Au1- atoms. All Nb–Au bond lengths are 2.91 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to three equivalent Nb4+ and three equivalent Au1- atoms to form a mixture of distorted edge and corner-sharing AuNb3Au3 cuboctahedra. All Au–Au bond lengths are 2.98 Å. In the second Au1- site, Au1- is bonded to twelve Au1- atoms to form AuAu12 cuboctahedra that share corners with fifteen AuNb3Au3 cuboctahedra, edges with twenty-one AuNb3Au3 cuboctahedra, and faces with twelve equivalent AuAu12 cuboctahedra. There are six shorter (2.94 Å) and three longer (2.96 Å) Au–Au 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:
- 1688998
- Report Number(s):
- mp-1220390
- Country of Publication:
- United States
- Language:
- English
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