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Title: Materials Data on B5H9 by Materials Project

Abstract

B5H9 is Cubic alpha N2-like structured and crystallizes in the tetragonal P4_1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules and eight BH2 clusters. In each BH2 cluster, there are four inequivalent B+1.80- sites. In the first B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the second B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the third B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the fourth B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.80- atom. In the second H1+ site, H1+ is bonded in an L-shaped geometrymore » to two B+1.80- atoms. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+1.80- atom. The H–B bond length is 1.19 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.80- atom. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the sixth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the seventh H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.80- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-29783
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; B5H9; B-H
OSTI Identifier:
1204241
DOI:
https://doi.org/10.17188/1204241

Citation Formats

The Materials Project. Materials Data on B5H9 by Materials Project. United States: N. p., 2016. Web. doi:10.17188/1204241.
The Materials Project. Materials Data on B5H9 by Materials Project. United States. doi:https://doi.org/10.17188/1204241
The Materials Project. 2016. "Materials Data on B5H9 by Materials Project". United States. doi:https://doi.org/10.17188/1204241. https://www.osti.gov/servlets/purl/1204241. Pub date:Tue Jun 28 00:00:00 EDT 2016
@article{osti_1204241,
title = {Materials Data on B5H9 by Materials Project},
author = {The Materials Project},
abstractNote = {B5H9 is Cubic alpha N2-like structured and crystallizes in the tetragonal P4_1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules and eight BH2 clusters. In each BH2 cluster, there are four inequivalent B+1.80- sites. In the first B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the second B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the third B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the fourth B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.80- atom. In the second H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+1.80- atom. The H–B bond length is 1.19 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.80- atom. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the sixth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the seventh H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.80- atom.},
doi = {10.17188/1204241},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2016},
month = {6}
}