Materials Data on NaBH4 by Materials Project
NaBH4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaBH4 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 7-coordinate geometry to seven H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.19–2.57 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Na1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Na1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a 1-coordinate geometry to two equivalent Na1+ and one B3- atom.
- 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:
- 1693346
- Report Number(s):
- mp-1180167
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on NaBH4 by Materials Project
Materials Data on NaBH4 by Materials Project