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Title: Materials Data on H4CSIN2 by Materials Project

Abstract

C2N4H8S2II crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hydriodic acid molecules and four C2N4H8S2I clusters. In each C2N4H8S2I cluster, C4+ is bonded in a distorted trigonal planar geometry to two N+2.50- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.72 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the fourth H1+ site, H1+ is bondedmore » in a single-bond geometry to one N+2.50- atom. S2- is bonded in a water-like geometry to one C4+ and one I1- atom. The S–I bond length is 2.64 Å. I1- is bonded in a linear geometry to two equivalent S2- atoms.« less

Publication Date:
Other Number(s):
mp-1204670
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; H4CSIN2; C-H-I-N-S
OSTI Identifier:
1682652
DOI:
https://doi.org/10.17188/1682652

Citation Formats

The Materials Project. Materials Data on H4CSIN2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1682652.
The Materials Project. Materials Data on H4CSIN2 by Materials Project. United States. doi:https://doi.org/10.17188/1682652
The Materials Project. 2019. "Materials Data on H4CSIN2 by Materials Project". United States. doi:https://doi.org/10.17188/1682652. https://www.osti.gov/servlets/purl/1682652. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1682652,
title = {Materials Data on H4CSIN2 by Materials Project},
author = {The Materials Project},
abstractNote = {C2N4H8S2II crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hydriodic acid molecules and four C2N4H8S2I clusters. In each C2N4H8S2I cluster, C4+ is bonded in a distorted trigonal planar geometry to two N+2.50- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.72 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the fourth 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 C4+ and one I1- atom. The S–I bond length is 2.64 Å. I1- is bonded in a linear geometry to two equivalent S2- atoms.},
doi = {10.17188/1682652},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}