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Title: Materials Data on KBH4(CN4)2 by Materials Project

Abstract

KBH4(CN4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to six N2- and one H1+ atom. There are a spread of K–N bond distances ranging from 2.89–3.31 Å. The K–H bond length is 3.04 Å. B3+ is bonded in a tetrahedral geometry to two N2- and two H1+ atoms. Both B–N bond lengths are 1.56 Å. Both B–H bond lengths are 1.21 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one H1+ atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–H bond length is 1.09 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one H1+ atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–H bond length is 1.09 Å. There are eight inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two N2- atoms. There is one shorter (1.31 Å) and one longer (1.35 Å) N–Nmore » bond length. In the second N2- site, N2- is bonded in a trigonal planar geometry to one K1+ and two N2- atoms. The N–N bond length is 1.36 Å. In the third N2- site, N2- is bonded in a distorted trigonal planar geometry to one K1+ and two N2- atoms. There is one shorter (1.30 Å) and one longer (1.36 Å) N–N bond length. In the fourth N2- site, N2- is bonded in a 3-coordinate geometry to one B3+, one C4+, and one N2- atom. The N–N bond length is 1.35 Å. In the fifth N2- site, N2- is bonded in a distorted single-bond geometry to two equivalent K1+, one C4+, and one N2- atom. In the sixth N2- site, N2- is bonded in a water-like geometry to two N2- atoms. In the seventh N2- site, N2- is bonded in a distorted single-bond geometry to one K1+, one C4+, and one N2- atom. In the eighth N2- site, N2- is bonded in a 3-coordinate geometry to one B3+, one C4+, and one N2- atom. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one B3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-567593
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; KBH4(CN4)2; B-C-H-K-N
OSTI Identifier:
1273946
DOI:
10.17188/1273946

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KBH4(CN4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273946.
Persson, Kristin, & Project, Materials. Materials Data on KBH4(CN4)2 by Materials Project. United States. doi:10.17188/1273946.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KBH4(CN4)2 by Materials Project". United States. doi:10.17188/1273946. https://www.osti.gov/servlets/purl/1273946. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1273946,
title = {Materials Data on KBH4(CN4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KBH4(CN4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to six N2- and one H1+ atom. There are a spread of K–N bond distances ranging from 2.89–3.31 Å. The K–H bond length is 3.04 Å. B3+ is bonded in a tetrahedral geometry to two N2- and two H1+ atoms. Both B–N bond lengths are 1.56 Å. Both B–H bond lengths are 1.21 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one H1+ atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–H bond length is 1.09 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one H1+ atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–H bond length is 1.09 Å. There are eight inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two N2- atoms. There is one shorter (1.31 Å) and one longer (1.35 Å) N–N bond length. In the second N2- site, N2- is bonded in a trigonal planar geometry to one K1+ and two N2- atoms. The N–N bond length is 1.36 Å. In the third N2- site, N2- is bonded in a distorted trigonal planar geometry to one K1+ and two N2- atoms. There is one shorter (1.30 Å) and one longer (1.36 Å) N–N bond length. In the fourth N2- site, N2- is bonded in a 3-coordinate geometry to one B3+, one C4+, and one N2- atom. The N–N bond length is 1.35 Å. In the fifth N2- site, N2- is bonded in a distorted single-bond geometry to two equivalent K1+, one C4+, and one N2- atom. In the sixth N2- site, N2- is bonded in a water-like geometry to two N2- atoms. In the seventh N2- site, N2- is bonded in a distorted single-bond geometry to one K1+, one C4+, and one N2- atom. In the eighth N2- site, N2- is bonded in a 3-coordinate geometry to one B3+, one C4+, and one N2- atom. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one B3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1273946},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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