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Title: Materials Data on CrHgH18N6Cl5 by Materials Project

Abstract

Cr(NH3)6HgCl5 is Halite, Rock Salt structured and crystallizes in the cubic Fd-3c space group. The structure is zero-dimensional and consists of thirty-two Cr(NH3)6 clusters and thirty-two HgCl5 clusters. In each Cr(NH3)6 cluster, Cr3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cr–N bond lengths are 2.10 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In each HgCl5 cluster, Hg2+ is bonded in a trigonal bipyramidal geometry to five Cl1- atoms. There are two shorter (2.52 Å) and three longer (2.76 Å) Hg–Cl bond lengths. There are two 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 single-bond geometry to one Hg2+ atom.

Publication Date:
Other Number(s):
mp-24198
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; CrHgH18N6Cl5; Cl-Cr-H-Hg-N
OSTI Identifier:
1199969
DOI:
https://doi.org/10.17188/1199969

Citation Formats

The Materials Project. Materials Data on CrHgH18N6Cl5 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1199969.
The Materials Project. Materials Data on CrHgH18N6Cl5 by Materials Project. United States. doi:https://doi.org/10.17188/1199969
The Materials Project. 2014. "Materials Data on CrHgH18N6Cl5 by Materials Project". United States. doi:https://doi.org/10.17188/1199969. https://www.osti.gov/servlets/purl/1199969. Pub date:Wed Feb 19 00:00:00 EST 2014
@article{osti_1199969,
title = {Materials Data on CrHgH18N6Cl5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr(NH3)6HgCl5 is Halite, Rock Salt structured and crystallizes in the cubic Fd-3c space group. The structure is zero-dimensional and consists of thirty-two Cr(NH3)6 clusters and thirty-two HgCl5 clusters. In each Cr(NH3)6 cluster, Cr3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cr–N bond lengths are 2.10 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In each HgCl5 cluster, Hg2+ is bonded in a trigonal bipyramidal geometry to five Cl1- atoms. There are two shorter (2.52 Å) and three longer (2.76 Å) Hg–Cl bond lengths. There are two 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 single-bond geometry to one Hg2+ atom.},
doi = {10.17188/1199969},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}