DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on HgH12C12S2(NO2)2 by Materials Project

Abstract

HgC4(SO)2(C3NH6)2(CO)2 crystallizes in the tetragonal I4_1/acd space group. The structure is zero-dimensional and consists of thirty-two formaldehyde molecules, thirty-two trimethylamine molecules, and sixteen HgC4(SO)2 clusters. In each HgC4(SO)2 cluster, Hg2+ is bonded in a square co-planar geometry to two equivalent S2- and two equivalent O2- atoms. Both Hg–S bond lengths are 2.45 Å. Both Hg–O bond lengths are 2.86 Å. There are two inequivalent C+0.33+ sites. In the first C+0.33+ site, C+0.33+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.24 Å. In the second C+0.33+ site, C+0.33+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.70 Å. S2- is bonded in a water-like geometry to one Hg2+ and one C+0.33+ atom. O2- is bonded in a distorted single-bond geometry to one Hg2+ and one C+0.33+ atom.

Publication Date:
Other Number(s):
mp-1197279
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; HgH12C12S2(NO2)2; C-H-Hg-N-O-S
OSTI Identifier:
1707077
DOI:
https://doi.org/10.17188/1707077

Citation Formats

The Materials Project. Materials Data on HgH12C12S2(NO2)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1707077.
The Materials Project. Materials Data on HgH12C12S2(NO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1707077
The Materials Project. 2019. "Materials Data on HgH12C12S2(NO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1707077. https://www.osti.gov/servlets/purl/1707077. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1707077,
title = {Materials Data on HgH12C12S2(NO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {HgC4(SO)2(C3NH6)2(CO)2 crystallizes in the tetragonal I4_1/acd space group. The structure is zero-dimensional and consists of thirty-two formaldehyde molecules, thirty-two trimethylamine molecules, and sixteen HgC4(SO)2 clusters. In each HgC4(SO)2 cluster, Hg2+ is bonded in a square co-planar geometry to two equivalent S2- and two equivalent O2- atoms. Both Hg–S bond lengths are 2.45 Å. Both Hg–O bond lengths are 2.86 Å. There are two inequivalent C+0.33+ sites. In the first C+0.33+ site, C+0.33+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.24 Å. In the second C+0.33+ site, C+0.33+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.70 Å. S2- is bonded in a water-like geometry to one Hg2+ and one C+0.33+ atom. O2- is bonded in a distorted single-bond geometry to one Hg2+ and one C+0.33+ atom.},
doi = {10.17188/1707077},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}