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Title: Materials Data on B10H18C2S by Materials Project

Abstract

(BH)2B8C2H16S crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules and four B8C2H16S clusters. In each B8C2H16S cluster, there are eight inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a single-bond geometry to one B+0.60- and one H+0.89+ atom. The B–B bond length is 1.78 Å. The B–H bond length is 1.20 Å. In the second B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one B+0.60- and one H+0.89+ atom. The B–B bond length is 1.72 Å. The B–H bond length is 1.20 Å. In the third B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.89+ atoms. There is one shorter (1.20 Å) and one longer (1.32 Å) B–H bond length. In the fourth B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to one B+0.60- and two H+0.89+ atoms. The B–B bond length is 1.66 Å. There is one shorter (1.20 Å) and one longer (1.33 Å) B–H bond length. In the fifth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to four B+0.60- and one S2- atom. The B–B bond length is 1.82 Å. The B–Smore » bond length is 1.88 Å. In the sixth B+0.60- site, B+0.60- is bonded in a water-like geometry to one B+0.60- and two H+0.89+ atoms. There is one shorter (1.20 Å) and one longer (1.34 Å) B–H bond length. In the seventh B+0.60- site, B+0.60- is bonded in a distorted trigonal non-coplanar geometry to three H+0.89+ atoms. There is one shorter (1.19 Å) and two longer (1.33 Å) B–H bond length. In the eighth B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.89+ atoms. There is one shorter (1.19 Å) and one longer (1.34 Å) B–H bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.89+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. In the second C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.89+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. There are sixteen inequivalent H+0.89+ sites. In the first H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B+0.60- atom. In the second H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B+0.60- atom. In the third H+0.89+ site, H+0.89+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the fourth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B+0.60- atom. In the fifth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B+0.60- atom. In the sixth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B+0.60- atom. In the seventh H+0.89+ site, H+0.89+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the eighth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B+0.60- atom. In the ninth H+0.89+ site, H+0.89+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the tenth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B+0.60- atom. In the eleventh H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. S2- is bonded in a trigonal non-coplanar geometry to one B+0.60- and two C4- atoms.« less

Publication Date:
Other Number(s):
mp-1204780
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; B10H18C2S; B-C-H-S
OSTI Identifier:
1652242
DOI:
https://doi.org/10.17188/1652242

Citation Formats

The Materials Project. Materials Data on B10H18C2S by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652242.
The Materials Project. Materials Data on B10H18C2S by Materials Project. United States. doi:https://doi.org/10.17188/1652242
The Materials Project. 2019. "Materials Data on B10H18C2S by Materials Project". United States. doi:https://doi.org/10.17188/1652242. https://www.osti.gov/servlets/purl/1652242. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1652242,
title = {Materials Data on B10H18C2S by Materials Project},
author = {The Materials Project},
abstractNote = {(BH)2B8C2H16S crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules and four B8C2H16S clusters. In each B8C2H16S cluster, there are eight inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a single-bond geometry to one B+0.60- and one H+0.89+ atom. The B–B bond length is 1.78 Å. The B–H bond length is 1.20 Å. In the second B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one B+0.60- and one H+0.89+ atom. The B–B bond length is 1.72 Å. The B–H bond length is 1.20 Å. In the third B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.89+ atoms. There is one shorter (1.20 Å) and one longer (1.32 Å) B–H bond length. In the fourth B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to one B+0.60- and two H+0.89+ atoms. The B–B bond length is 1.66 Å. There is one shorter (1.20 Å) and one longer (1.33 Å) B–H bond length. In the fifth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to four B+0.60- and one S2- atom. The B–B bond length is 1.82 Å. The B–S bond length is 1.88 Å. In the sixth B+0.60- site, B+0.60- is bonded in a water-like geometry to one B+0.60- and two H+0.89+ atoms. There is one shorter (1.20 Å) and one longer (1.34 Å) B–H bond length. In the seventh B+0.60- site, B+0.60- is bonded in a distorted trigonal non-coplanar geometry to three H+0.89+ atoms. There is one shorter (1.19 Å) and two longer (1.33 Å) B–H bond length. In the eighth B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.89+ atoms. There is one shorter (1.19 Å) and one longer (1.34 Å) B–H bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.89+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. In the second C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.89+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. There are sixteen inequivalent H+0.89+ sites. In the first H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B+0.60- atom. In the second H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B+0.60- atom. In the third H+0.89+ site, H+0.89+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the fourth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B+0.60- atom. In the fifth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B+0.60- atom. In the sixth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B+0.60- atom. In the seventh H+0.89+ site, H+0.89+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the eighth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B+0.60- atom. In the ninth H+0.89+ site, H+0.89+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the tenth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B+0.60- atom. In the eleventh H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. S2- is bonded in a trigonal non-coplanar geometry to one B+0.60- and two C4- atoms.},
doi = {10.17188/1652242},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}