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Title: Materials Data on HgH3CSO3 by Materials Project

Abstract

HgSO3CH3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight methane molecules and one HgSO3 framework. In the HgSO3 framework, Hg1+ is bonded in a 1-coordinate geometry to one Hg1+ and five O2- atoms. The Hg–Hg bond length is 2.59 Å. There are a spread of Hg–O bond distances ranging from 2.25–3.02 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Hg1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Hg1+ and one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg1+ and one S2- atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-738615
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; HgH3CSO3; C-H-Hg-O-S
OSTI Identifier:
1287887
DOI:
10.17188/1287887

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on HgH3CSO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287887.
Persson, Kristin, & Project, Materials. Materials Data on HgH3CSO3 by Materials Project. United States. doi:10.17188/1287887.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on HgH3CSO3 by Materials Project". United States. doi:10.17188/1287887. https://www.osti.gov/servlets/purl/1287887. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1287887,
title = {Materials Data on HgH3CSO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {HgSO3CH3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight methane molecules and one HgSO3 framework. In the HgSO3 framework, Hg1+ is bonded in a 1-coordinate geometry to one Hg1+ and five O2- atoms. The Hg–Hg bond length is 2.59 Å. There are a spread of Hg–O bond distances ranging from 2.25–3.02 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Hg1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Hg1+ and one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg1+ and one S2- atom.},
doi = {10.17188/1287887},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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