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Title: 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}
}