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Title: Materials Data on B5H11 by Materials Project

Abstract

B5H11 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four B5H11 clusters. there are five inequivalent B+1.80- sites. In the first B+1.80- site, B+1.80- is bonded in a distorted tetrahedral geometry to four H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.44 Å. In the second B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.33 Å. In the third B+1.80- site, B+1.80- is bonded in a distorted bent 120 degrees geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.27 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 H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.36 Å. In the fifth B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H+0.82+ atoms. There is two shorter (1.20 Å) and one longer (1.37 Å) B–H bond length. There are eleven inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in an L-shapedmore » geometry to two B+1.80- atoms. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the third H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the fourth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the fifth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the sixth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the seventh H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the eighth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the ninth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the tenth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the eleventh H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B+1.80- atoms.« less

Publication Date:
Other Number(s):
mp-30529
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; B5H11; B-H
OSTI Identifier:
1204927
DOI:
https://doi.org/10.17188/1204927

Citation Formats

The Materials Project. Materials Data on B5H11 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1204927.
The Materials Project. Materials Data on B5H11 by Materials Project. United States. doi:https://doi.org/10.17188/1204927
The Materials Project. 2017. "Materials Data on B5H11 by Materials Project". United States. doi:https://doi.org/10.17188/1204927. https://www.osti.gov/servlets/purl/1204927. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1204927,
title = {Materials Data on B5H11 by Materials Project},
author = {The Materials Project},
abstractNote = {B5H11 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four B5H11 clusters. there are five inequivalent B+1.80- sites. In the first B+1.80- site, B+1.80- is bonded in a distorted tetrahedral geometry to four H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.44 Å. In the second B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.33 Å. In the third B+1.80- site, B+1.80- is bonded in a distorted bent 120 degrees geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.27 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 H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.36 Å. In the fifth B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H+0.82+ atoms. There is two shorter (1.20 Å) and one longer (1.37 Å) B–H bond length. There are eleven inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the third H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the fourth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the fifth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the sixth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the seventh H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the eighth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the ninth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the tenth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the eleventh H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B+1.80- atoms.},
doi = {10.17188/1204927},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}