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Title: Materials Data on HgH4C4(NCl2)2 by Materials Project

Abstract

HgC4H2(NCl)2(HCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and four HgC4H2(NCl)2 clusters. In each HgC4H2(NCl)2 cluster, Hg2+ is bonded in a distorted bent 120 degrees geometry to two Cl1- atoms. There are one shorter (2.52 Å) and one longer (2.54 Å) Hg–Cl bond lengths. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.31 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.36 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.32 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.36 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two C1+ and one H1+ atom. The N–H bond length is 1.07 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two C1+more » and one H1+ atom. The N–H bond length is 1.08 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.04 Å. In the second H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one N3- and one Cl1- atom. The H–Cl bond length is 1.97 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Hg2+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Hg2+ and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1181872
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; HgH4C4(NCl2)2; C-Cl-H-Hg-N
OSTI Identifier:
1732759
DOI:
https://doi.org/10.17188/1732759

Citation Formats

The Materials Project. Materials Data on HgH4C4(NCl2)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1732759.
The Materials Project. Materials Data on HgH4C4(NCl2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1732759
The Materials Project. 2019. "Materials Data on HgH4C4(NCl2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1732759. https://www.osti.gov/servlets/purl/1732759. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1732759,
title = {Materials Data on HgH4C4(NCl2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {HgC4H2(NCl)2(HCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and four HgC4H2(NCl)2 clusters. In each HgC4H2(NCl)2 cluster, Hg2+ is bonded in a distorted bent 120 degrees geometry to two Cl1- atoms. There are one shorter (2.52 Å) and one longer (2.54 Å) Hg–Cl bond lengths. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.31 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.36 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.32 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.36 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two C1+ and one H1+ atom. The N–H bond length is 1.07 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two C1+ and one H1+ atom. The N–H bond length is 1.08 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.04 Å. In the second H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one N3- and one Cl1- atom. The H–Cl bond length is 1.97 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Hg2+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Hg2+ and one H1+ atom.},
doi = {10.17188/1732759},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}