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Title: Materials Data on Hg2H8C2NCl5 by Materials Project

Abstract

Hg2C2NH8Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Hg2C2NH8Cl5 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.39–2.98 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.36–3.44 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.09 Å. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a distorted tetrahedral geometry to two C2- and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are eightmore » inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.10 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are five 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 single-bond geometry to two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Hg2+ and one H1+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ atoms.« less

Publication Date:
Other Number(s):
mp-1194654
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; Hg2H8C2NCl5; C-Cl-H-Hg-N
OSTI Identifier:
1759357
DOI:
https://doi.org/10.17188/1759357

Citation Formats

The Materials Project. Materials Data on Hg2H8C2NCl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759357.
The Materials Project. Materials Data on Hg2H8C2NCl5 by Materials Project. United States. doi:https://doi.org/10.17188/1759357
The Materials Project. 2020. "Materials Data on Hg2H8C2NCl5 by Materials Project". United States. doi:https://doi.org/10.17188/1759357. https://www.osti.gov/servlets/purl/1759357. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759357,
title = {Materials Data on Hg2H8C2NCl5 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg2C2NH8Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Hg2C2NH8Cl5 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.39–2.98 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.36–3.44 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.09 Å. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a distorted tetrahedral geometry to two C2- and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.10 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are five 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 single-bond geometry to two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Hg2+ and one H1+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ atoms.},
doi = {10.17188/1759357},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}