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Title: Materials Data on HgCSN3Cl2 by Materials Project

Abstract

HgCN3SCl2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two HgCN3SCl2 ribbons oriented in the (0, 1, 0) direction. Hg1+ is bonded in a 5-coordinate geometry to one N+0.33-, one S2-, and three Cl1- atoms. The Hg–N bond length is 3.15 Å. The Hg–S bond length is 2.57 Å. There are a spread of Hg–Cl bond distances ranging from 2.39–3.43 Å. C4+ is bonded in a distorted linear geometry to one N+0.33- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one N+0.33- atom. The N–N bond length is 1.11 Å. In the second N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one Hg1+ and one N+0.33- atom. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a 2-coordinate geometry to one Hg1+ and one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg1+ atom. In the secondmore » Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1201879
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; HgCSN3Cl2; C-Cl-Hg-N-S
OSTI Identifier:
1751568
DOI:
https://doi.org/10.17188/1751568

Citation Formats

The Materials Project. Materials Data on HgCSN3Cl2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751568.
The Materials Project. Materials Data on HgCSN3Cl2 by Materials Project. United States. doi:https://doi.org/10.17188/1751568
The Materials Project. 2020. "Materials Data on HgCSN3Cl2 by Materials Project". United States. doi:https://doi.org/10.17188/1751568. https://www.osti.gov/servlets/purl/1751568. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1751568,
title = {Materials Data on HgCSN3Cl2 by Materials Project},
author = {The Materials Project},
abstractNote = {HgCN3SCl2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two HgCN3SCl2 ribbons oriented in the (0, 1, 0) direction. Hg1+ is bonded in a 5-coordinate geometry to one N+0.33-, one S2-, and three Cl1- atoms. The Hg–N bond length is 3.15 Å. The Hg–S bond length is 2.57 Å. There are a spread of Hg–Cl bond distances ranging from 2.39–3.43 Å. C4+ is bonded in a distorted linear geometry to one N+0.33- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one N+0.33- atom. The N–N bond length is 1.11 Å. In the second N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one Hg1+ and one N+0.33- atom. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a 2-coordinate geometry to one Hg1+ and one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg1+ atoms.},
doi = {10.17188/1751568},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}