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Title: Materials Data on H6C2S(BrN)2 by Materials Project

Abstract

C2H6S(NBr)2 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four C2H6S(NBr)2 clusters. C2+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.09 Å. The C–S bond length is 1.80 Å. N3- is bonded in a distorted single-bond geometry to one S2- and one Br1- atom. The N–S bond length is 1.58 Å. The N–Br bond length is 1.92 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. S2- is bonded in a 4-coordinate geometry to two equivalent C2+ and two equivalent N3- atoms. Br1- is bonded in a distorted single-bond geometry to one N3- atom.

Publication Date:
Other Number(s):
mp-1202739
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; H6C2S(BrN)2; Br-C-H-N-S
OSTI Identifier:
1684430
DOI:
https://doi.org/10.17188/1684430

Citation Formats

The Materials Project. Materials Data on H6C2S(BrN)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1684430.
The Materials Project. Materials Data on H6C2S(BrN)2 by Materials Project. United States. doi:https://doi.org/10.17188/1684430
The Materials Project. 2019. "Materials Data on H6C2S(BrN)2 by Materials Project". United States. doi:https://doi.org/10.17188/1684430. https://www.osti.gov/servlets/purl/1684430. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1684430,
title = {Materials Data on H6C2S(BrN)2 by Materials Project},
author = {The Materials Project},
abstractNote = {C2H6S(NBr)2 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four C2H6S(NBr)2 clusters. C2+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.09 Å. The C–S bond length is 1.80 Å. N3- is bonded in a distorted single-bond geometry to one S2- and one Br1- atom. The N–S bond length is 1.58 Å. The N–Br bond length is 1.92 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. S2- is bonded in a 4-coordinate geometry to two equivalent C2+ and two equivalent N3- atoms. Br1- is bonded in a distorted single-bond geometry to one N3- atom.},
doi = {10.17188/1684430},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}