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Title: Materials Data on HS3N by Materials Project

Abstract

NHS3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 1,2,3,5,6,7,4,8-hexathiadiazocane molecules. there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted single-bond geometry to one H1+ and two equivalent S2- atoms. The N–H bond length is 1.03 Å. Both N–S bond lengths are 1.70 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to one H1+ and two equivalent S2- atoms. The N–H bond length is 1.03 Å. Both N–S bond lengths are 1.68 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one S2- atom. The S–S bond length is 2.06 Å. In the second S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.09 Å. In the third S2- site, S2- is bonded in a distorted single-bondmore » geometry to one N5+ and one S2- atom.« less

Publication Date:
Other Number(s):
mp-696216
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; HS3N; H-N-S
OSTI Identifier:
1284975
DOI:
10.17188/1284975

Citation Formats

The Materials Project. Materials Data on HS3N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284975.
The Materials Project. Materials Data on HS3N by Materials Project. United States. doi:10.17188/1284975.
The Materials Project. 2020. "Materials Data on HS3N by Materials Project". United States. doi:10.17188/1284975. https://www.osti.gov/servlets/purl/1284975. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1284975,
title = {Materials Data on HS3N by Materials Project},
author = {The Materials Project},
abstractNote = {NHS3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 1,2,3,5,6,7,4,8-hexathiadiazocane molecules. there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted single-bond geometry to one H1+ and two equivalent S2- atoms. The N–H bond length is 1.03 Å. Both N–S bond lengths are 1.70 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to one H1+ and two equivalent S2- atoms. The N–H bond length is 1.03 Å. Both N–S bond lengths are 1.68 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one S2- atom. The S–S bond length is 2.06 Å. In the second S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.09 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one S2- atom.},
doi = {10.17188/1284975},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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