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Title: Materials Data on H3CS by Materials Project

Abstract

CH3S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethyl disulfide molecules. there are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal non-coplanar geometry to three H+0.33- and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.82 Å. In the second C3+ site, C3+ is bonded in a trigonal non-coplanar geometry to three H+0.33- and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.82 Å. There are six inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the third H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the fourth H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the fifth H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the sixth H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. There are two inequivalent S2-more » sites. In the first S2- site, S2- is bonded in a water-like geometry to one C3+ and one S2- atom. The S–S bond length is 2.04 Å. In the second S2- site, S2- is bonded in a water-like geometry to one C3+ and one S2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-559204
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; H3CS; C-H-S
OSTI Identifier:
1270721
DOI:
10.17188/1270721

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H3CS by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270721.
Persson, Kristin, & Project, Materials. Materials Data on H3CS by Materials Project. United States. doi:10.17188/1270721.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on H3CS by Materials Project". United States. doi:10.17188/1270721. https://www.osti.gov/servlets/purl/1270721. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1270721,
title = {Materials Data on H3CS by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CH3S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethyl disulfide molecules. there are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal non-coplanar geometry to three H+0.33- and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.82 Å. In the second C3+ site, C3+ is bonded in a trigonal non-coplanar geometry to three H+0.33- and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.82 Å. There are six inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the third H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the fourth H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the fifth H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the sixth H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one C3+ and one S2- atom. The S–S bond length is 2.04 Å. In the second S2- site, S2- is bonded in a water-like geometry to one C3+ and one S2- atom.},
doi = {10.17188/1270721},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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