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Title: Materials Data on H5C2S2N3 by Materials Project

Abstract

S2C2N3H5 is beta Plutonium-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two aminothiol molecules, two hydrogen molecules, two isothiocyanatocyanamide molecules, two methanimine molecules, and two CNH4S2 clusters. In each CNH4S2 cluster, C4+ is bonded in a distorted single-bond geometry to one H1+ and two S2- atoms. The C–H bond length is 1.09 Å. There is one shorter (1.68 Å) and one longer (1.72 Å) C–S bond length. N3- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.55 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.38 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.38 Å. There are two inequivalent S2- sites. In the first S2-more » site, S2- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two H1+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one C4+ and one N3- atom.« less

Publication Date:
Other Number(s):
mp-1181569
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; H5C2S2N3; C-H-N-S
OSTI Identifier:
1662665
DOI:
https://doi.org/10.17188/1662665

Citation Formats

The Materials Project. Materials Data on H5C2S2N3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1662665.
The Materials Project. Materials Data on H5C2S2N3 by Materials Project. United States. doi:https://doi.org/10.17188/1662665
The Materials Project. 2019. "Materials Data on H5C2S2N3 by Materials Project". United States. doi:https://doi.org/10.17188/1662665. https://www.osti.gov/servlets/purl/1662665. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1662665,
title = {Materials Data on H5C2S2N3 by Materials Project},
author = {The Materials Project},
abstractNote = {S2C2N3H5 is beta Plutonium-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two aminothiol molecules, two hydrogen molecules, two isothiocyanatocyanamide molecules, two methanimine molecules, and two CNH4S2 clusters. In each CNH4S2 cluster, C4+ is bonded in a distorted single-bond geometry to one H1+ and two S2- atoms. The C–H bond length is 1.09 Å. There is one shorter (1.68 Å) and one longer (1.72 Å) C–S bond length. N3- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.55 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.38 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two H1+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one C4+ and one N3- atom.},
doi = {10.17188/1662665},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}