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Title: Materials Data on HgHC3NCl3 by Materials Project

Abstract

HgCCl3HC2N crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight aziridine molecules and two HgCCl3 ribbons oriented in the (1, 0, 1) direction. In each HgCCl3 ribbon, there are two inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a distorted octahedral geometry to six Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.56–3.30 Å. In the second Hg1+ site, Hg1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are two shorter (2.49 Å) and two longer (2.66 Å) Hg–Cl bond lengths. C+1.33+ is bonded in a single-bond geometry to one Cl1- atom. The C–Cl bond length is 1.69 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg1+ and one C+1.33+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Hg1+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Hg1+ atoms.

Publication Date:
Other Number(s):
mp-1201970
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; HgHC3NCl3; C-Cl-H-Hg-N
OSTI Identifier:
1759491
DOI:
https://doi.org/10.17188/1759491

Citation Formats

The Materials Project. Materials Data on HgHC3NCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759491.
The Materials Project. Materials Data on HgHC3NCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1759491
The Materials Project. 2020. "Materials Data on HgHC3NCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1759491. https://www.osti.gov/servlets/purl/1759491. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759491,
title = {Materials Data on HgHC3NCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {HgCCl3HC2N crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight aziridine molecules and two HgCCl3 ribbons oriented in the (1, 0, 1) direction. In each HgCCl3 ribbon, there are two inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a distorted octahedral geometry to six Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.56–3.30 Å. In the second Hg1+ site, Hg1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are two shorter (2.49 Å) and two longer (2.66 Å) Hg–Cl bond lengths. C+1.33+ is bonded in a single-bond geometry to one Cl1- atom. The C–Cl bond length is 1.69 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg1+ and one C+1.33+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Hg1+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Hg1+ atoms.},
doi = {10.17188/1759491},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}