Materials Data on Hf9NiW4 by Materials Project
Hf9W4Ni crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four W and one Ni atom. There are a spread of Hf–W bond distances ranging from 2.93–3.08 Å. The Hf–Ni bond length is 2.59 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to two equivalent W atoms. Both Hf–W bond lengths are 2.91 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to eight Hf and four W atoms. There are two shorter (2.71 Å) and two longer (2.92 Å) W–W bond lengths. In the second W site, W is bonded to six equivalent Hf and six equivalent W atoms to form face-sharing WHf6W6 cuboctahedra. Ni is bonded in a 6-coordinate geometry to six equivalent Hf atoms.
- 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:
- 1665226
- Report Number(s):
- mp-1192493
- Country of Publication:
- United States
- Language:
- English
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