Materials Data on Ni3Au by Materials Project
Ni3Au is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Au atoms to form distorted NiNi8Au4 cuboctahedra that share corners with twelve equivalent NiNi8Au4 cuboctahedra, edges with eight equivalent AuNi12 cuboctahedra, edges with sixteen NiNi8Au4 cuboctahedra, faces with four equivalent AuNi12 cuboctahedra, and faces with fourteen NiNi8Au4 cuboctahedra. There are four shorter (2.60 Å) and four longer (2.62 Å) Ni–Ni bond lengths. All Ni–Au bond lengths are 2.62 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Au atoms to form distorted NiNi8Au4 cuboctahedra that share corners with four equivalent NiNi8Au4 cuboctahedra, corners with eight equivalent AuNi12 cuboctahedra, edges with twenty-four NiNi8Au4 cuboctahedra, faces with six equivalent AuNi12 cuboctahedra, and faces with twelve NiNi8Au4 cuboctahedra. All Ni–Au bond lengths are 2.60 Å. Au is bonded to twelve Ni atoms to form AuNi12 cuboctahedra that share corners with four equivalent AuNi12 cuboctahedra, corners with eight equivalent NiNi8Au4 cuboctahedra, edges with eight equivalent AuNi12 cuboctahedra, edges with sixteen equivalent NiNi8Au4 cuboctahedra, faces with four equivalent AuNi12 cuboctahedra, and faces with fourteen NiNi8Au4 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:
- 1315363
- Report Number(s):
- mp-976818
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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