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Title: Materials Data on H4CSIN2 by Materials Project

Abstract

(CNH)2H2N2H4S2II crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hydriodic acid molecules, four hydrogen molecules, eight methanimine molecules, and four N2H4S2I clusters. In each N2H4S2I cluster, N+2.50- is bonded in a distorted single-bond geometry to one H1+, one S2-, and one I1- atom. The N–H bond length is 1.04 Å. The N–S bond length is 1.65 Å. The N–I bond length is 2.26 Å. There are two 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 1.37 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. S2- is bonded in a water-like geometry to one N+2.50- and one H1+ atom. I1- is bonded in a bent 150 degrees geometry to two equivalent N+2.50- atoms.

Authors:
Publication Date:
Other Number(s):
mp-1181731
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; H4CSIN2; C-H-I-N-S
OSTI Identifier:
1684340
DOI:
https://doi.org/10.17188/1684340

Citation Formats

The Materials Project. Materials Data on H4CSIN2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1684340.
The Materials Project. Materials Data on H4CSIN2 by Materials Project. United States. doi:https://doi.org/10.17188/1684340
The Materials Project. 2019. "Materials Data on H4CSIN2 by Materials Project". United States. doi:https://doi.org/10.17188/1684340. https://www.osti.gov/servlets/purl/1684340. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1684340,
title = {Materials Data on H4CSIN2 by Materials Project},
author = {The Materials Project},
abstractNote = {(CNH)2H2N2H4S2II crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hydriodic acid molecules, four hydrogen molecules, eight methanimine molecules, and four N2H4S2I clusters. In each N2H4S2I cluster, N+2.50- is bonded in a distorted single-bond geometry to one H1+, one S2-, and one I1- atom. The N–H bond length is 1.04 Å. The N–S bond length is 1.65 Å. The N–I bond length is 2.26 Å. There are two 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 1.37 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. S2- is bonded in a water-like geometry to one N+2.50- and one H1+ atom. I1- is bonded in a bent 150 degrees geometry to two equivalent N+2.50- atoms.},
doi = {10.17188/1684340},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}