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Title: Materials Data on HS9N by Materials Project

Abstract

NHS9 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four nonathiazecane molecules. N1+ is bonded in a distorted trigonal planar geometry to one H1+ and two equivalent S+0.22- atoms. The N–H bond length is 1.02 Å. Both N–S bond lengths are 1.68 Å. H1+ is bonded in a single-bond geometry to one N1+ atom. There are five inequivalent S+0.22- sites. In the first S+0.22- site, S+0.22- is bonded in a distorted single-bond geometry to one N1+ and one S+0.22- atom. The S–S bond length is 2.06 Å. In the second S+0.22- site, S+0.22- is bonded in a water-like geometry to two equivalent S+0.22- atoms. Both S–S bond lengths are 2.08 Å. In the third S+0.22- site, S+0.22- is bonded in a bent 120 degrees geometry to two S+0.22- atoms. The S–S bond length is 2.05 Å. In the fourth S+0.22- site, S+0.22- is bonded in a water-like geometry to two S+0.22- atoms. The S–S bond length is 2.09 Å. In the fifth S+0.22- site, S+0.22- is bonded in a water-like geometry to two S+0.22- atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-505451
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; HS9N; H-N-S
OSTI Identifier:
1262542
DOI:
10.17188/1262542

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on HS9N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262542.
Persson, Kristin, & Project, Materials. Materials Data on HS9N by Materials Project. United States. doi:10.17188/1262542.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on HS9N by Materials Project". United States. doi:10.17188/1262542. https://www.osti.gov/servlets/purl/1262542. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1262542,
title = {Materials Data on HS9N by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NHS9 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four nonathiazecane molecules. N1+ is bonded in a distorted trigonal planar geometry to one H1+ and two equivalent S+0.22- atoms. The N–H bond length is 1.02 Å. Both N–S bond lengths are 1.68 Å. H1+ is bonded in a single-bond geometry to one N1+ atom. There are five inequivalent S+0.22- sites. In the first S+0.22- site, S+0.22- is bonded in a distorted single-bond geometry to one N1+ and one S+0.22- atom. The S–S bond length is 2.06 Å. In the second S+0.22- site, S+0.22- is bonded in a water-like geometry to two equivalent S+0.22- atoms. Both S–S bond lengths are 2.08 Å. In the third S+0.22- site, S+0.22- is bonded in a bent 120 degrees geometry to two S+0.22- atoms. The S–S bond length is 2.05 Å. In the fourth S+0.22- site, S+0.22- is bonded in a water-like geometry to two S+0.22- atoms. The S–S bond length is 2.09 Å. In the fifth S+0.22- site, S+0.22- is bonded in a water-like geometry to two S+0.22- atoms.},
doi = {10.17188/1262542},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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