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Title: Materials Data on B5H7 by Materials Project

Abstract

B3H5(BH)2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules and eight B3H5 clusters. In each B3H5 cluster, there are two inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.43+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the second B+0.60- site, B+0.60- is bonded in a distorted trigonal non-coplanar geometry to three H+0.43+ atoms. There is one shorter (1.18 Å) and two longer (1.35 Å) B–H bond length. There are five inequivalent H+0.43+ sites. In the first H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B+0.60- atom. The H–B bond length is 1.19 Å. In the second H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B+0.60- atom. In the third H+0.43+ site, H+0.43+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the fourth H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B+0.60- atom. In the fifth H+0.43+ site, H+0.43+ is bonded in an L-shaped geometry to two B+0.60- atoms. The H–B bond length is 1.33 Å.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-706630
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; B5H7; B-H
OSTI Identifier:
1286238
DOI:
10.17188/1286238

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on B5H7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286238.
Persson, Kristin, & Project, Materials. Materials Data on B5H7 by Materials Project. United States. doi:10.17188/1286238.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on B5H7 by Materials Project". United States. doi:10.17188/1286238. https://www.osti.gov/servlets/purl/1286238. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1286238,
title = {Materials Data on B5H7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {B3H5(BH)2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules and eight B3H5 clusters. In each B3H5 cluster, there are two inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.43+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the second B+0.60- site, B+0.60- is bonded in a distorted trigonal non-coplanar geometry to three H+0.43+ atoms. There is one shorter (1.18 Å) and two longer (1.35 Å) B–H bond length. There are five inequivalent H+0.43+ sites. In the first H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B+0.60- atom. The H–B bond length is 1.19 Å. In the second H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B+0.60- atom. In the third H+0.43+ site, H+0.43+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the fourth H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B+0.60- atom. In the fifth H+0.43+ site, H+0.43+ is bonded in an L-shaped geometry to two B+0.60- atoms. The H–B bond length is 1.33 Å.},
doi = {10.17188/1286238},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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