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

Title: Materials Data on CuHgC4(SN)4 by Materials Project

Abstract

CuHgC4(NS)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four N3- and two equivalent S2- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–N bond length. Both Cu–S bond lengths are 3.05 Å. Hg2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Hg–S bond distances ranging from 2.57–3.29 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Cu2+ and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu2+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2-more » site, S2- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Cu2+, one Hg2+, and one C4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-640925
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; CuHgC4(SN)4; C-Cu-Hg-N-S
OSTI Identifier:
1279998
DOI:
10.17188/1279998

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuHgC4(SN)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279998.
Persson, Kristin, & Project, Materials. Materials Data on CuHgC4(SN)4 by Materials Project. United States. doi:10.17188/1279998.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CuHgC4(SN)4 by Materials Project". United States. doi:10.17188/1279998. https://www.osti.gov/servlets/purl/1279998. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1279998,
title = {Materials Data on CuHgC4(SN)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuHgC4(NS)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four N3- and two equivalent S2- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–N bond length. Both Cu–S bond lengths are 3.05 Å. Hg2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Hg–S bond distances ranging from 2.57–3.29 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Cu2+ and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu2+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Cu2+, one Hg2+, and one C4+ atom.},
doi = {10.17188/1279998},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: