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Title: Materials Data on HRuN6Cl3O by Materials Project

Abstract

RuN5HOCl2NCl crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four chloramine molecules and four RuN5HOCl2 clusters. In each RuN5HOCl2 cluster, Ru6+ is bonded in a tetrahedral geometry to four N+0.33- atoms. There are a spread of Ru–N bond distances ranging from 1.70–2.01 Å. There are five inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one Ru6+ and one H1+ atom. The N–H bond length is 1.04 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one N+0.33- and one O2- atom. The N–N bond length is 1.72 Å. The N–O bond length is 1.17 Å. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Ru6+ atom. In the fourth N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Ru6+, one N+0.33-, and one Cl1- atom. The N–Cl bond length is 1.71 Å. In the fifth N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one Ru6+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. H1+ is bonded in a single-bond geometry tomore » one N+0.33- atom. O2- is bonded in a single-bond geometry to one N+0.33- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one N+0.33- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.33- atom.« less

Publication Date:
Other Number(s):
mp-1213647
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; HRuN6Cl3O; Cl-H-N-O-Ru
OSTI Identifier:
1679146
DOI:
https://doi.org/10.17188/1679146

Citation Formats

The Materials Project. Materials Data on HRuN6Cl3O by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1679146.
The Materials Project. Materials Data on HRuN6Cl3O by Materials Project. United States. doi:https://doi.org/10.17188/1679146
The Materials Project. 2019. "Materials Data on HRuN6Cl3O by Materials Project". United States. doi:https://doi.org/10.17188/1679146. https://www.osti.gov/servlets/purl/1679146. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1679146,
title = {Materials Data on HRuN6Cl3O by Materials Project},
author = {The Materials Project},
abstractNote = {RuN5HOCl2NCl crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four chloramine molecules and four RuN5HOCl2 clusters. In each RuN5HOCl2 cluster, Ru6+ is bonded in a tetrahedral geometry to four N+0.33- atoms. There are a spread of Ru–N bond distances ranging from 1.70–2.01 Å. There are five inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one Ru6+ and one H1+ atom. The N–H bond length is 1.04 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one N+0.33- and one O2- atom. The N–N bond length is 1.72 Å. The N–O bond length is 1.17 Å. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Ru6+ atom. In the fourth N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Ru6+, one N+0.33-, and one Cl1- atom. The N–Cl bond length is 1.71 Å. In the fifth N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one Ru6+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. H1+ is bonded in a single-bond geometry to one N+0.33- atom. O2- is bonded in a single-bond geometry to one N+0.33- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one N+0.33- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.33- atom.},
doi = {10.17188/1679146},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}