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Title: Materials Data on HgC4NCl3 by Materials Project

Abstract

HgCl2C4NCl crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four C4NCl clusters and two HgCl2 ribbons oriented in the (1, 0, 0) direction. In two of the C4NCl clusters, 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 1.29 Å. The C–N bond length is 1.27 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.26 Å. In the fourth C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one Cl1- atom. The C–Cl bond length is 1.61 Å. N3- is bonded in a linear geometry to two C1+ atoms. Cl1- is bonded in a single-bond geometry to one C1+ atom. In two of the C4NCl clusters, 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 bondmore » length is 1.21 Å. In the second C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.29 Å. The C–N bond length is 1.26 Å. In the third C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one Cl1- atom. The C–C bond length is 1.26 Å. The C–Cl bond length is 1.60 Å. In the fourth C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. N3- is bonded in a linear 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 distorted T-shaped geometry to three Cl1- atoms. There are two shorter (2.35 Å) and one longer (3.16 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.30–3.14 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 single-bond geometry to one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Hg2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1196399
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:
1749050
DOI:
https://doi.org/10.17188/1749050

Citation Formats

The Materials Project. Materials Data on HgC4NCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749050.
The Materials Project. Materials Data on HgC4NCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1749050
The Materials Project. 2020. "Materials Data on HgC4NCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1749050. https://www.osti.gov/servlets/purl/1749050. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1749050,
title = {Materials Data on HgC4NCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {HgCl2C4NCl crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four C4NCl clusters and two HgCl2 ribbons oriented in the (1, 0, 0) direction. In two of the C4NCl clusters, 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 1.29 Å. The C–N bond length is 1.27 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.26 Å. In the fourth C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one Cl1- atom. The C–Cl bond length is 1.61 Å. N3- is bonded in a linear geometry to two C1+ atoms. Cl1- is bonded in a single-bond geometry to one C1+ atom. In two of the C4NCl clusters, 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 1.21 Å. In the second C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.29 Å. The C–N bond length is 1.26 Å. In the third C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one Cl1- atom. The C–C bond length is 1.26 Å. The C–Cl bond length is 1.60 Å. In the fourth C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. N3- is bonded in a linear 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 distorted T-shaped geometry to three Cl1- atoms. There are two shorter (2.35 Å) and one longer (3.16 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.30–3.14 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 single-bond geometry to one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Hg2+ atoms.},
doi = {10.17188/1749050},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}