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Title: Materials Data on B9H11N4 by Materials Project

Abstract

B3H5(BH)3B3N4H3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules, four B3H5 clusters, and four B3N4H3 clusters. In each B3H5 cluster, there are three inequivalent B+0.33+ sites. In the first B+0.33+ site, B+0.33+ is bonded in a water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the second B+0.33+ site, B+0.33+ is bonded in a trigonal non-coplanar geometry to three H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.39 Å. In the third B+0.33+ site, B+0.33+ is bonded in a water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) B–H bond length. There are five inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+0.33+ atom. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+0.33+ atom. In the third H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B+0.33+ atoms. In the fourth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B+0.33+ atoms. In the fifth H+0.82+ site, H+0.82+more » is bonded in a single-bond geometry to one B+0.33+ atom. In each B3N4H3 cluster, there are three inequivalent B+0.33+ sites. In the first B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one N3- and one H+0.82+ atom. The B–N bond length is 1.51 Å. The B–H bond length is 1.19 Å. In the second B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.46 Å) and one longer (1.49 Å) B–N bond length. In the third B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one N3- and one H+0.82+ atom. The B–N bond length is 1.65 Å. The B–H bond length is 1.19 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three B+0.33+ and one H+0.82+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one N3- atom. The N–N bond length is 1.15 Å. In the third N3- site, N3- is bonded in a linear geometry to two N3- atoms. The N–N bond length is 1.22 Å. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one B+0.33+ and one N3- atom. There are three inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+0.33+ atom. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+0.33+ atom. In the third H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one N3- atom.« less

Publication Date:
Other Number(s):
mp-28668
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; B9H11N4; B-H-N
OSTI Identifier:
1202747
DOI:
https://doi.org/10.17188/1202747

Citation Formats

The Materials Project. Materials Data on B9H11N4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202747.
The Materials Project. Materials Data on B9H11N4 by Materials Project. United States. doi:https://doi.org/10.17188/1202747
The Materials Project. 2020. "Materials Data on B9H11N4 by Materials Project". United States. doi:https://doi.org/10.17188/1202747. https://www.osti.gov/servlets/purl/1202747. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1202747,
title = {Materials Data on B9H11N4 by Materials Project},
author = {The Materials Project},
abstractNote = {B3H5(BH)3B3N4H3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules, four B3H5 clusters, and four B3N4H3 clusters. In each B3H5 cluster, there are three inequivalent B+0.33+ sites. In the first B+0.33+ site, B+0.33+ is bonded in a water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the second B+0.33+ site, B+0.33+ is bonded in a trigonal non-coplanar geometry to three H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.39 Å. In the third B+0.33+ site, B+0.33+ is bonded in a water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) B–H bond length. There are five inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+0.33+ atom. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+0.33+ atom. In the third H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B+0.33+ atoms. In the fourth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B+0.33+ atoms. In the fifth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+0.33+ atom. In each B3N4H3 cluster, there are three inequivalent B+0.33+ sites. In the first B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one N3- and one H+0.82+ atom. The B–N bond length is 1.51 Å. The B–H bond length is 1.19 Å. In the second B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.46 Å) and one longer (1.49 Å) B–N bond length. In the third B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one N3- and one H+0.82+ atom. The B–N bond length is 1.65 Å. The B–H bond length is 1.19 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three B+0.33+ and one H+0.82+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one N3- atom. The N–N bond length is 1.15 Å. In the third N3- site, N3- is bonded in a linear geometry to two N3- atoms. The N–N bond length is 1.22 Å. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one B+0.33+ and one N3- atom. There are three inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+0.33+ atom. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+0.33+ atom. In the third H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1202747},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}