U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaBH4 by Materials Project
Abstract
NaBH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to twelve H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.39–2.67 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. 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 three 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 three equivalent Na1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to three equivalent Na1+ and one B3- atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1190869
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; NaBH4; B-H-Na
- OSTI Identifier:
- 1744023
- DOI:
- https://doi.org/10.17188/1744023
Citation Formats
The Materials Project. Materials Data on NaBH4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1744023.
The Materials Project. Materials Data on NaBH4 by Materials Project. United States. doi:https://doi.org/10.17188/1744023
The Materials Project. 2020.
"Materials Data on NaBH4 by Materials Project". United States. doi:https://doi.org/10.17188/1744023. https://www.osti.gov/servlets/purl/1744023. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1744023,
title = {Materials Data on NaBH4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaBH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to twelve H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.39–2.67 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. 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 three 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 three equivalent Na1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to three equivalent Na1+ and one B3- atom.},
doi = {10.17188/1744023},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}