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Title: Materials Data on HgH2C6(NCl2)2 by Materials Project

Abstract

C3NHgHCl4HC3N crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four 2-azonia-1,3-butadiyne molecules; four methyleneaziridine molecules; and four HgHCl4 ribbons oriented in the (1, 0, 0) direction. In each HgHCl4 ribbon, Hg2+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.37–3.34 Å. H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two equivalent Hg2+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-698360
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; HgH2C6(NCl2)2; C-Cl-H-Hg-N
OSTI Identifier:
1285332
DOI:
10.17188/1285332

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on HgH2C6(NCl2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285332.
Persson, Kristin, & Project, Materials. Materials Data on HgH2C6(NCl2)2 by Materials Project. United States. doi:10.17188/1285332.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on HgH2C6(NCl2)2 by Materials Project". United States. doi:10.17188/1285332. https://www.osti.gov/servlets/purl/1285332. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285332,
title = {Materials Data on HgH2C6(NCl2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {C3NHgHCl4HC3N crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four 2-azonia-1,3-butadiyne molecules; four methyleneaziridine molecules; and four HgHCl4 ribbons oriented in the (1, 0, 0) direction. In each HgHCl4 ribbon, Hg2+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.37–3.34 Å. H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two equivalent Hg2+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom.},
doi = {10.17188/1285332},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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