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Title: Materials Data on B10H18C2S by Materials Project

Abstract

B9H10B2H3(BH)4B3H5(BC2H7S)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, four diborane molecules, four B3H5 clusters, four B9H10 clusters, and eight BC2H7S clusters. In each B3H5 cluster, there are three 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+0.89+ 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+0.89+ atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. 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 (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five 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 a single-bond geometry to one B+0.60- atom. In the fourth H+0.89+ site, H+0.89+ is bonded in an L-shapedmore » geometry to two B+0.60- atoms. In the fifth H+0.89+ site, H+0.89+ is bonded in an L-shaped geometry to two B+0.60- atoms. In each B9H10 cluster, there are nine inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a 6-coordinate geometry to six B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.70–1.83 Å. In the second 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 (1.30 Å) B–H bond length. In the third 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–H bond length is 1.20 Å. 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. There is one shorter (1.20 Å) and one longer (1.34 Å) B–H bond length. In the fifth 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–H bond length is 1.20 Å. In the sixth 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–H bond length is 1.20 Å. In the seventh 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. There is one shorter (1.20 Å) and one longer (1.32 Å) B–H bond length. In the eighth B+0.60- site, B+0.60- is bonded in a water-like geometry to two H+0.89+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the ninth B+0.60- site, B+0.60- is bonded in a distorted L-shaped geometry to one B+0.60- and two H+0.89+ atoms. Both B–H bond lengths are 1.38 Å. There are ten 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 a single-bond geometry to one B+0.60- atom. 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 an L-shaped geometry to two B+0.60- atoms. 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 a single-bond geometry to one B+0.60- atom. In the eighth H+0.89+ site, H+0.89+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the ninth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B+0.60- atom. In the tenth H+0.89+ site, H+0.89+ is bonded in an L-shaped geometry to two B+0.60- atoms. In four of the BC2H7S clusters, B+0.60- is bonded in a 2-coordinate geometry to one H+0.89+ and one S2- atom. The B–H bond length is 1.20 Å. The B–S bond length is 1.91 Å. 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. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. 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. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. There are seven inequivalent H+0.89+ sites. In the first H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B+0.60- atom. In the fourth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the seventh 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. In four of the BC2H7S clusters, B+0.60- is bonded in a 2-coordinate geometry to one H+0.89+ and one S2- atom. The B–H bond length is 1.21 Å. The B–S bond length is 1.92 Å. 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. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. 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. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. There are seven inequivalent H+0.89+ sites. In the first H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B+0.60- atom. S2- is bonded in a trigonal non-coplanar geometry to one B+0.60- and two C4- atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1683098
Report Number(s):
mp-1202352
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; B10H18C2S; B-C-H-S

Citation Formats

The Materials Project. Materials Data on B10H18C2S by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1683098.
The Materials Project. Materials Data on B10H18C2S by Materials Project. United States. https://doi.org/10.17188/1683098
The Materials Project. 2019. "Materials Data on B10H18C2S by Materials Project". United States. https://doi.org/10.17188/1683098. https://www.osti.gov/servlets/purl/1683098.
@article{osti_1683098,
title = {Materials Data on B10H18C2S by Materials Project},
author = {The Materials Project},
abstractNote = {B9H10B2H3(BH)4B3H5(BC2H7S)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, four diborane molecules, four B3H5 clusters, four B9H10 clusters, and eight BC2H7S clusters. In each B3H5 cluster, there are three 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+0.89+ 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+0.89+ atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. 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 (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five 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 a single-bond geometry to one B+0.60- atom. In the fourth H+0.89+ site, H+0.89+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the fifth H+0.89+ site, H+0.89+ is bonded in an L-shaped geometry to two B+0.60- atoms. In each B9H10 cluster, there are nine inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a 6-coordinate geometry to six B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.70–1.83 Å. In the second 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 (1.30 Å) B–H bond length. In the third 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–H bond length is 1.20 Å. 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. There is one shorter (1.20 Å) and one longer (1.34 Å) B–H bond length. In the fifth 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–H bond length is 1.20 Å. In the sixth 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–H bond length is 1.20 Å. In the seventh 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. There is one shorter (1.20 Å) and one longer (1.32 Å) B–H bond length. In the eighth B+0.60- site, B+0.60- is bonded in a water-like geometry to two H+0.89+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the ninth B+0.60- site, B+0.60- is bonded in a distorted L-shaped geometry to one B+0.60- and two H+0.89+ atoms. Both B–H bond lengths are 1.38 Å. There are ten 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 a single-bond geometry to one B+0.60- atom. 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 an L-shaped geometry to two B+0.60- atoms. 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 a single-bond geometry to one B+0.60- atom. In the eighth H+0.89+ site, H+0.89+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the ninth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B+0.60- atom. In the tenth H+0.89+ site, H+0.89+ is bonded in an L-shaped geometry to two B+0.60- atoms. In four of the BC2H7S clusters, B+0.60- is bonded in a 2-coordinate geometry to one H+0.89+ and one S2- atom. The B–H bond length is 1.20 Å. The B–S bond length is 1.91 Å. 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. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. 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. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. There are seven inequivalent H+0.89+ sites. In the first H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B+0.60- atom. In the fourth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the seventh 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. In four of the BC2H7S clusters, B+0.60- is bonded in a 2-coordinate geometry to one H+0.89+ and one S2- atom. The B–H bond length is 1.21 Å. The B–S bond length is 1.92 Å. 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. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. 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. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. There are seven inequivalent H+0.89+ sites. In the first H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one B+0.60- atom. S2- is bonded in a trigonal non-coplanar geometry to one B+0.60- and two C4- atoms.},
doi = {10.17188/1683098},
url = {https://www.osti.gov/biblio/1683098}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}