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Title: Materials Data on H8C3S2 by Materials Project

Abstract

C3H8S2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four bis(methylthio)methane molecules. there are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.81 Å. In the second C+1.33- site, C+1.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.81 Å. In the third C+1.33- site, C+1.33- is bonded in a distorted water-like geometry to two H1+ and two S2- atoms. Both C–H bond lengths are 1.10 Å. There is one shorter (1.81 Å) and one longer (1.82 Å) C–S bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry tomore » one C+1.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two C+1.33- atoms. In the second S2- site, S2- is bonded in a water-like geometry to two C+1.33- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-555848
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; H8C3S2; C-H-S
OSTI Identifier:
1269022
DOI:
https://doi.org/10.17188/1269022

Citation Formats

The Materials Project. Materials Data on H8C3S2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269022.
The Materials Project. Materials Data on H8C3S2 by Materials Project. United States. doi:https://doi.org/10.17188/1269022
The Materials Project. 2020. "Materials Data on H8C3S2 by Materials Project". United States. doi:https://doi.org/10.17188/1269022. https://www.osti.gov/servlets/purl/1269022. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1269022,
title = {Materials Data on H8C3S2 by Materials Project},
author = {The Materials Project},
abstractNote = {C3H8S2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four bis(methylthio)methane molecules. there are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.81 Å. In the second C+1.33- site, C+1.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.81 Å. In the third C+1.33- site, C+1.33- is bonded in a distorted water-like geometry to two H1+ and two S2- atoms. Both C–H bond lengths are 1.10 Å. There is one shorter (1.81 Å) and one longer (1.82 Å) C–S bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two C+1.33- atoms. In the second S2- site, S2- is bonded in a water-like geometry to two C+1.33- atoms.},
doi = {10.17188/1269022},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}