Materials Data on KNa(BH4)2 by Materials Project
Abstract
NaK(BH4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.71–2.83 Å. Na1+ is bonded in a 6-coordinate geometry to nine H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.35–2.65 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.23 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.23 Å. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a 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 two equivalent K1+, one Na1+, and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to three equivalent K1+ and one B3- atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-568439
- 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; KNa(BH4)2; B-H-K-Na
- OSTI Identifier:
- 1274439
- DOI:
- https://doi.org/10.17188/1274439
Citation Formats
The Materials Project. Materials Data on KNa(BH4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1274439.
The Materials Project. Materials Data on KNa(BH4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1274439
The Materials Project. 2020.
"Materials Data on KNa(BH4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1274439. https://www.osti.gov/servlets/purl/1274439. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1274439,
title = {Materials Data on KNa(BH4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaK(BH4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.71–2.83 Å. Na1+ is bonded in a 6-coordinate geometry to nine H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.35–2.65 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.23 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.23 Å. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a 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 two equivalent K1+, one Na1+, and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to three equivalent K1+ and one B3- atom.},
doi = {10.17188/1274439},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 23 00:00:00 EDT 2020},
month = {Thu Jul 23 00:00:00 EDT 2020}
}