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Title: Materials Data on HgC4NCl3 by Materials Project

Abstract

C(HgCl2)2C2NC4NClCCl crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two ch3nc molecules; two chloromethane molecules; two methane molecules; two C4NCl clusters; and two HgCl2 ribbons oriented in the (1, 0, 0) direction. In each C4NCl cluster, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.30 Å. The C–N bond length is 1.21 Å. In the second C1+ site, C1+ is bonded in a bent 120 degrees geometry to one N3- and one Cl1- atom. The C–N bond length is 1.31 Å. The C–Cl bond length is 1.71 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.29 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one C1+ atom. N3- is bonded in a bent 150 degrees geometry to two C1+ atoms. Cl1- is bonded in a single-bond geometry to one C1+ atom. In each HgCl2 ribbon, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinatemore » geometry to three Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.32–3.19 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.31–3.20 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Hg2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1181595
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; HgC4NCl3; C-Cl-Hg-N
OSTI Identifier:
1685118
DOI:
https://doi.org/10.17188/1685118

Citation Formats

The Materials Project. Materials Data on HgC4NCl3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685118.
The Materials Project. Materials Data on HgC4NCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1685118
The Materials Project. 2019. "Materials Data on HgC4NCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1685118. https://www.osti.gov/servlets/purl/1685118. Pub date:Thu Sep 05 00:00:00 EDT 2019
@article{osti_1685118,
title = {Materials Data on HgC4NCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {C(HgCl2)2C2NC4NClCCl crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two ch3nc molecules; two chloromethane molecules; two methane molecules; two C4NCl clusters; and two HgCl2 ribbons oriented in the (1, 0, 0) direction. In each C4NCl cluster, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.30 Å. The C–N bond length is 1.21 Å. In the second C1+ site, C1+ is bonded in a bent 120 degrees geometry to one N3- and one Cl1- atom. The C–N bond length is 1.31 Å. The C–Cl bond length is 1.71 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.29 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one C1+ atom. N3- is bonded in a bent 150 degrees geometry to two C1+ atoms. Cl1- is bonded in a single-bond geometry to one C1+ atom. In each HgCl2 ribbon, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.32–3.19 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.31–3.20 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Hg2+ atoms.},
doi = {10.17188/1685118},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {9}
}