DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on HS7N by Materials Project

Abstract

NHS7 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four heptathiazocane molecules. N5+ is bonded in a trigonal planar geometry to one H1+ and two equivalent S+0.86- atoms. The N–H bond length is 1.03 Å. Both N–S bond lengths are 1.68 Å. H1+ is bonded in a single-bond geometry to one N5+ atom. There are four inequivalent S+0.86- sites. In the first S+0.86- site, S+0.86- is bonded in a water-like geometry to two equivalent S+0.86- atoms. Both S–S bond lengths are 2.06 Å. In the second S+0.86- site, S+0.86- is bonded in a distorted single-bond geometry to one N5+ and one S+0.86- atom. The S–S bond length is 2.06 Å. In the third S+0.86- site, S+0.86- is bonded in a water-like geometry to two S+0.86- atoms. The S–S bond length is 2.08 Å. In the fourth S+0.86- site, S+0.86- is bonded in a water-like geometry to two S+0.86- atoms.

Publication Date:
Other Number(s):
mp-24290
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; HS7N; H-N-S
OSTI Identifier:
1200016
DOI:
https://doi.org/10.17188/1200016

Citation Formats

The Materials Project. Materials Data on HS7N by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1200016.
The Materials Project. Materials Data on HS7N by Materials Project. United States. doi:https://doi.org/10.17188/1200016
The Materials Project. 2017. "Materials Data on HS7N by Materials Project". United States. doi:https://doi.org/10.17188/1200016. https://www.osti.gov/servlets/purl/1200016. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1200016,
title = {Materials Data on HS7N by Materials Project},
author = {The Materials Project},
abstractNote = {NHS7 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four heptathiazocane molecules. N5+ is bonded in a trigonal planar geometry to one H1+ and two equivalent S+0.86- atoms. The N–H bond length is 1.03 Å. Both N–S bond lengths are 1.68 Å. H1+ is bonded in a single-bond geometry to one N5+ atom. There are four inequivalent S+0.86- sites. In the first S+0.86- site, S+0.86- is bonded in a water-like geometry to two equivalent S+0.86- atoms. Both S–S bond lengths are 2.06 Å. In the second S+0.86- site, S+0.86- is bonded in a distorted single-bond geometry to one N5+ and one S+0.86- atom. The S–S bond length is 2.06 Å. In the third S+0.86- site, S+0.86- is bonded in a water-like geometry to two S+0.86- atoms. The S–S bond length is 2.08 Å. In the fourth S+0.86- site, S+0.86- is bonded in a water-like geometry to two S+0.86- atoms.},
doi = {10.17188/1200016},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}