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Title: Materials Data on IrRu2(NCl)10 by Materials Project

Abstract

IrCl6(RuN3Cl2)2(N2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four nitrogen molecules, two IrCl6 clusters, and four RuN3Cl2 clusters. In each IrCl6 cluster, Ir5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.29 Å) and two longer (2.33 Å) Ir–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In each RuN3Cl2 cluster, Ru+5.50+ is bonded in a tetrahedral geometry to three N+0.60- and one Cl1- atom. There is two shorter (1.70 Å) and one longer (1.90 Å) Ru–N bond length. The Ru–Cl bond length is 2.26 Å. There are two inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a single-bond geometry to one Ru+5.50+ atom. In the second N+0.60- site, N+0.60- is bonded in a distorted bent 150 degrees geometry to one Ru+5.50+ and one Cl1- atom. The N–Cl bond length is 1.60 Å. There aremore » two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru+5.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.60- atom.« less

Publication Date:
Other Number(s):
mp-1212592
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; IrRu2(NCl)10; Cl-Ir-N-Ru
OSTI Identifier:
1662554
DOI:
https://doi.org/10.17188/1662554

Citation Formats

The Materials Project. Materials Data on IrRu2(NCl)10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662554.
The Materials Project. Materials Data on IrRu2(NCl)10 by Materials Project. United States. doi:https://doi.org/10.17188/1662554
The Materials Project. 2020. "Materials Data on IrRu2(NCl)10 by Materials Project". United States. doi:https://doi.org/10.17188/1662554. https://www.osti.gov/servlets/purl/1662554. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1662554,
title = {Materials Data on IrRu2(NCl)10 by Materials Project},
author = {The Materials Project},
abstractNote = {IrCl6(RuN3Cl2)2(N2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four nitrogen molecules, two IrCl6 clusters, and four RuN3Cl2 clusters. In each IrCl6 cluster, Ir5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.29 Å) and two longer (2.33 Å) Ir–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In each RuN3Cl2 cluster, Ru+5.50+ is bonded in a tetrahedral geometry to three N+0.60- and one Cl1- atom. There is two shorter (1.70 Å) and one longer (1.90 Å) Ru–N bond length. The Ru–Cl bond length is 2.26 Å. There are two inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a single-bond geometry to one Ru+5.50+ atom. In the second N+0.60- site, N+0.60- is bonded in a distorted bent 150 degrees geometry to one Ru+5.50+ and one Cl1- atom. The N–Cl bond length is 1.60 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru+5.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.60- atom.},
doi = {10.17188/1662554},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}