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Title: Materials Data on B11H18C4S2NCl by Materials Project

Abstract

(BH)4(CH3)2NH2B7C2H6S2Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-two boranediylradical molecules, eight dimethylazanium molecules, and eight B7C2H6S2Cl clusters. In four of the B7C2H6S2Cl clusters, there are seven inequivalent B+0.82+ sites. In the first B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the second B+0.82+ site, B+0.82+ is bonded in a distorted trigonal planar geometry to two C+3.75- and one H+0.78+ atom. Both B–C bond lengths are 1.74 Å. The B–H bond length is 1.18 Å. In the third B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the fourth B+0.82+ site, B+0.82+ is bonded in a distorted trigonal planar geometry to two C+3.75- and one H+0.78+ atom. Both B–C bond lengths are 1.74 Å. The B–H bond length is 1.18 Å. In the fifth B+0.82+ site, B+0.82+ is bonded in a trigonal non-coplanar geometry to two S2- and one Cl1- atom. There is onemore » shorter (1.91 Å) and one longer (1.92 Å) B–S bond length. The B–Cl bond length is 2.00 Å. In the sixth B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the seventh B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. There are two inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded in a 6-coordinate geometry to four B+0.82+, one C+3.75-, and one S2- atom. The C–C bond length is 1.66 Å. The C–S bond length is 1.79 Å. In the second C+3.75- site, C+3.75- is bonded in a 6-coordinate geometry to four B+0.82+, one C+3.75-, and one S2- atom. The C–S bond length is 1.79 Å. There are four inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one B+0.82+ and one C+3.75- atom. In the second S2- site, S2- is bonded in a water-like geometry to one B+0.82+ and one C+3.75- atom. Cl1- is bonded in a single-bond geometry to one B+0.82+ atom. In four of the B7C2H6S2Cl clusters, there are seven inequivalent B+0.82+ sites. In the first B+0.82+ site, B+0.82+ is bonded in a distorted trigonal planar geometry to two C+3.75- and one H+0.78+ atom. Both B–C bond lengths are 1.74 Å. The B–H bond length is 1.18 Å. In the second B+0.82+ site, B+0.82+ is bonded in a distorted trigonal planar geometry to two C+3.75- and one H+0.78+ atom. Both B–C bond lengths are 1.74 Å. The B–H bond length is 1.18 Å. In the third B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the fourth B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the fifth B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the sixth B+0.82+ site, B+0.82+ is bonded in a trigonal non-coplanar geometry to two S2- and one Cl1- atom. There is one shorter (1.92 Å) and one longer (1.93 Å) B–S bond length. The B–Cl bond length is 1.98 Å. In the seventh B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. There are two inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded in a 6-coordinate geometry to four B+0.82+, one C+3.75-, and one S2- atom. The C–C bond length is 1.65 Å. The C–S bond length is 1.79 Å. In the second C+3.75- site, C+3.75- is bonded in a 6-coordinate geometry to four B+0.82+, one C+3.75-, and one S2- atom. The C–S bond length is 1.79 Å. There are five inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one B+0.82+ and one C+3.75- atom. In the second S2- site, S2- is bonded in a water-like geometry to one B+0.82+ and one C+3.75- atom. Cl1- is bonded in a single-bond geometry to one B+0.82+ atom.« less

Publication Date:
Other Number(s):
mp-1198154
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; B11H18C4S2NCl; B-C-Cl-H-N-S
OSTI Identifier:
1750993
DOI:
https://doi.org/10.17188/1750993

Citation Formats

The Materials Project. Materials Data on B11H18C4S2NCl by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1750993.
The Materials Project. Materials Data on B11H18C4S2NCl by Materials Project. United States. doi:https://doi.org/10.17188/1750993
The Materials Project. 2019. "Materials Data on B11H18C4S2NCl by Materials Project". United States. doi:https://doi.org/10.17188/1750993. https://www.osti.gov/servlets/purl/1750993. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1750993,
title = {Materials Data on B11H18C4S2NCl by Materials Project},
author = {The Materials Project},
abstractNote = {(BH)4(CH3)2NH2B7C2H6S2Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-two boranediylradical molecules, eight dimethylazanium molecules, and eight B7C2H6S2Cl clusters. In four of the B7C2H6S2Cl clusters, there are seven inequivalent B+0.82+ sites. In the first B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the second B+0.82+ site, B+0.82+ is bonded in a distorted trigonal planar geometry to two C+3.75- and one H+0.78+ atom. Both B–C bond lengths are 1.74 Å. The B–H bond length is 1.18 Å. In the third B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the fourth B+0.82+ site, B+0.82+ is bonded in a distorted trigonal planar geometry to two C+3.75- and one H+0.78+ atom. Both B–C bond lengths are 1.74 Å. The B–H bond length is 1.18 Å. In the fifth B+0.82+ site, B+0.82+ is bonded in a trigonal non-coplanar geometry to two S2- and one Cl1- atom. There is one shorter (1.91 Å) and one longer (1.92 Å) B–S bond length. The B–Cl bond length is 2.00 Å. In the sixth B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the seventh B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. There are two inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded in a 6-coordinate geometry to four B+0.82+, one C+3.75-, and one S2- atom. The C–C bond length is 1.66 Å. The C–S bond length is 1.79 Å. In the second C+3.75- site, C+3.75- is bonded in a 6-coordinate geometry to four B+0.82+, one C+3.75-, and one S2- atom. The C–S bond length is 1.79 Å. There are four inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one B+0.82+ and one C+3.75- atom. In the second S2- site, S2- is bonded in a water-like geometry to one B+0.82+ and one C+3.75- atom. Cl1- is bonded in a single-bond geometry to one B+0.82+ atom. In four of the B7C2H6S2Cl clusters, there are seven inequivalent B+0.82+ sites. In the first B+0.82+ site, B+0.82+ is bonded in a distorted trigonal planar geometry to two C+3.75- and one H+0.78+ atom. Both B–C bond lengths are 1.74 Å. The B–H bond length is 1.18 Å. In the second B+0.82+ site, B+0.82+ is bonded in a distorted trigonal planar geometry to two C+3.75- and one H+0.78+ atom. Both B–C bond lengths are 1.74 Å. The B–H bond length is 1.18 Å. In the third B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the fourth B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the fifth B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the sixth B+0.82+ site, B+0.82+ is bonded in a trigonal non-coplanar geometry to two S2- and one Cl1- atom. There is one shorter (1.92 Å) and one longer (1.93 Å) B–S bond length. The B–Cl bond length is 1.98 Å. In the seventh B+0.82+ site, B+0.82+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. There are two inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded in a 6-coordinate geometry to four B+0.82+, one C+3.75-, and one S2- atom. The C–C bond length is 1.65 Å. The C–S bond length is 1.79 Å. In the second C+3.75- site, C+3.75- is bonded in a 6-coordinate geometry to four B+0.82+, one C+3.75-, and one S2- atom. The C–S bond length is 1.79 Å. There are five inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.82+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one B+0.82+ and one C+3.75- atom. In the second S2- site, S2- is bonded in a water-like geometry to one B+0.82+ and one C+3.75- atom. Cl1- is bonded in a single-bond geometry to one B+0.82+ atom.},
doi = {10.17188/1750993},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}