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Title: Materials Data on HS8N by Materials Project

Abstract

NHS8 is beta Sn-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four octathiazonane molecules. N1- is bonded in a distorted trigonal planar geometry to one H1+ and two S atoms. The N–H bond length is 1.02 Å. Both N–S bond lengths are 1.69 Å. H1+ is bonded in a single-bond geometry to one N1- atom. There are eight inequivalent S sites. In the first S site, S is bonded in a distorted single-bond geometry to one N1- and one S atom. The S–S bond length is 2.06 Å. In the second S site, S is bonded in a distorted single-bond geometry to one N1- and one S atom. The S–S bond length is 2.07 Å. In the third S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.08 Å. In the fourth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the fifth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.08 Å. In the sixth S site, S ismore » bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the seventh S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the eighth S site, S is bonded in a water-like geometry to two S atoms.« less

Publication Date:
Other Number(s):
mp-29491
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; HS8N; H-N-S
OSTI Identifier:
1203968
DOI:
https://doi.org/10.17188/1203968

Citation Formats

The Materials Project. Materials Data on HS8N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203968.
The Materials Project. Materials Data on HS8N by Materials Project. United States. doi:https://doi.org/10.17188/1203968
The Materials Project. 2020. "Materials Data on HS8N by Materials Project". United States. doi:https://doi.org/10.17188/1203968. https://www.osti.gov/servlets/purl/1203968. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1203968,
title = {Materials Data on HS8N by Materials Project},
author = {The Materials Project},
abstractNote = {NHS8 is beta Sn-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four octathiazonane molecules. N1- is bonded in a distorted trigonal planar geometry to one H1+ and two S atoms. The N–H bond length is 1.02 Å. Both N–S bond lengths are 1.69 Å. H1+ is bonded in a single-bond geometry to one N1- atom. There are eight inequivalent S sites. In the first S site, S is bonded in a distorted single-bond geometry to one N1- and one S atom. The S–S bond length is 2.06 Å. In the second S site, S is bonded in a distorted single-bond geometry to one N1- and one S atom. The S–S bond length is 2.07 Å. In the third S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.08 Å. In the fourth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the fifth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.08 Å. In the sixth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the seventh S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the eighth S site, S is bonded in a water-like geometry to two S atoms.},
doi = {10.17188/1203968},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}