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Title: Materials Data on KNa(BH4)2 by Materials Project

Abstract

NaK(BH4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded to twelve H+0.50+ atoms to form KH12 cuboctahedra that share corners with six equivalent NaH6 octahedra, edges with six equivalent KH12 cuboctahedra, and edges with six equivalent BH4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are six shorter (2.72 Å) and six longer (2.82 Å) K–H bond lengths. Na1+ is bonded to six equivalent H+0.50+ atoms to form NaH6 octahedra that share corners with six equivalent KH12 cuboctahedra and corners with six equivalent BH4 tetrahedra. All Na–H bond lengths are 2.42 Å. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share corners with three equivalent NaH6 octahedra and edges with three equivalent KH12 cuboctahedra. The corner-sharing octahedral tilt angles are 66°. All B–H bond lengths are 1.23 Å. 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 three equivalent K1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+, one Na1+, and one B3- atom.

Publication Date:
Other Number(s):
mp-568428
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KNa(BH4)2; B-H-K-Na
OSTI Identifier:
1274433
DOI:
10.17188/1274433

Citation Formats

The Materials Project. Materials Data on KNa(BH4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274433.
The Materials Project. Materials Data on KNa(BH4)2 by Materials Project. United States. doi:10.17188/1274433.
The Materials Project. 2020. "Materials Data on KNa(BH4)2 by Materials Project". United States. doi:10.17188/1274433. https://www.osti.gov/servlets/purl/1274433. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1274433,
title = {Materials Data on KNa(BH4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaK(BH4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded to twelve H+0.50+ atoms to form KH12 cuboctahedra that share corners with six equivalent NaH6 octahedra, edges with six equivalent KH12 cuboctahedra, and edges with six equivalent BH4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are six shorter (2.72 Å) and six longer (2.82 Å) K–H bond lengths. Na1+ is bonded to six equivalent H+0.50+ atoms to form NaH6 octahedra that share corners with six equivalent KH12 cuboctahedra and corners with six equivalent BH4 tetrahedra. All Na–H bond lengths are 2.42 Å. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share corners with three equivalent NaH6 octahedra and edges with three equivalent KH12 cuboctahedra. The corner-sharing octahedral tilt angles are 66°. All B–H bond lengths are 1.23 Å. 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 three equivalent K1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+, one Na1+, and one B3- atom.},
doi = {10.17188/1274433},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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