Materials Data on Hf(BH4)4 by Materials Project
Hf(BH4)4 is alpha Po structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one Hf(BH4)4 cluster. Hf4+ is bonded to twelve equivalent H+0.50+ atoms to form HfH12 cuboctahedra that share faces with four equivalent BH4 tetrahedra. All Hf–H bond lengths are 2.13 Å. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one HfH12 cuboctahedra. There is one shorter (1.19 Å) and three longer (1.25 Å) B–H bond length. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Hf4+ and one B3- atom.
- 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:
- 1202170
- Report Number(s):
- mp-28040
- Country of Publication:
- United States
- Language:
- English
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