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Title: Materials Data on B6H10C2SBr by Materials Project

Abstract

B5C2H10SBBr crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight bromoborane molecules and four B5C2H10S clusters. In each B5C2H10S cluster, there are ten inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–B bond length is 1.78 Å. The B–H bond length is 1.19 Å. In the second B site, B is bonded in a single-bond geometry to two B and one H1+ atom. Both B–B bond lengths are 1.77 Å. The B–H bond length is 1.19 Å. In the third B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.20 Å. In the fourth B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–B bond length is 1.78 Å. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.20 Å. In the sixthmore » B site, B is bonded in a distorted single-bond geometry to five B and one S2- atom. There is one shorter (1.76 Å) and two longer (1.77 Å) B–B bond length. The B–S bond length is 1.92 Å. In the seventh B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.20 Å. In the eighth B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.19 Å. In the ninth B site, B is bonded in a distorted single-bond geometry to five B and one S2- atom. The B–B bond length is 1.77 Å. The B–S bond length is 1.92 Å. In the tenth B site, B is bonded in a single-bond geometry to two B and one H1+ atom. The B–H bond length is 1.20 Å. There are four inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a trigonal non-coplanar geometry to three H1+ 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 C+3.50- site, C+3.50- is bonded in a trigonal non-coplanar geometry to three H1+ 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 third C+3.50- site, C+3.50- is bonded in a trigonal non-coplanar geometry to three H1+ 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 fourth C+3.50- site, C+3.50- is bonded in a trigonal non-coplanar geometry to three H1+ 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 1.81 Å. There are nineteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one B and two C+3.50- atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one B and two C+3.50- atoms.« less

Publication Date:
Other Number(s):
mp-849797
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; B6H10C2SBr; B-Br-C-H-S
OSTI Identifier:
1308413
DOI:
10.17188/1308413

Citation Formats

The Materials Project. Materials Data on B6H10C2SBr by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308413.
The Materials Project. Materials Data on B6H10C2SBr by Materials Project. United States. doi:10.17188/1308413.
The Materials Project. 2020. "Materials Data on B6H10C2SBr by Materials Project". United States. doi:10.17188/1308413. https://www.osti.gov/servlets/purl/1308413. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1308413,
title = {Materials Data on B6H10C2SBr by Materials Project},
author = {The Materials Project},
abstractNote = {B5C2H10SBBr crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight bromoborane molecules and four B5C2H10S clusters. In each B5C2H10S cluster, there are ten inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–B bond length is 1.78 Å. The B–H bond length is 1.19 Å. In the second B site, B is bonded in a single-bond geometry to two B and one H1+ atom. Both B–B bond lengths are 1.77 Å. The B–H bond length is 1.19 Å. In the third B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.20 Å. In the fourth B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–B bond length is 1.78 Å. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.20 Å. In the sixth B site, B is bonded in a distorted single-bond geometry to five B and one S2- atom. There is one shorter (1.76 Å) and two longer (1.77 Å) B–B bond length. The B–S bond length is 1.92 Å. In the seventh B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.20 Å. In the eighth B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.19 Å. In the ninth B site, B is bonded in a distorted single-bond geometry to five B and one S2- atom. The B–B bond length is 1.77 Å. The B–S bond length is 1.92 Å. In the tenth B site, B is bonded in a single-bond geometry to two B and one H1+ atom. The B–H bond length is 1.20 Å. There are four inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a trigonal non-coplanar geometry to three H1+ 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 C+3.50- site, C+3.50- is bonded in a trigonal non-coplanar geometry to three H1+ 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 third C+3.50- site, C+3.50- is bonded in a trigonal non-coplanar geometry to three H1+ 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 fourth C+3.50- site, C+3.50- is bonded in a trigonal non-coplanar geometry to three H1+ 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 1.81 Å. There are nineteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one B and two C+3.50- atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one B and two C+3.50- atoms.},
doi = {10.17188/1308413},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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