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Title: Materials Data on Ru2C2N8Cl3O5 by Materials Project

Abstract

Ru2N8OCl3(CO2)2 crystallizes in the orthorhombic Pnn2 space group. The structure is zero-dimensional and consists of four carbon dioxide molecules and two Ru2N8OCl3 clusters. In each Ru2N8OCl3 cluster, Ru+4.50+ is bonded to three N+0.50- and one O2- atom to form distorted corner-sharing RuN3O tetrahedra. There are a spread of Ru–N bond distances ranging from 1.65–2.13 Å. The Ru–O bond length is 1.90 Å. There are four inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a distorted bent 150 degrees geometry to one Ru+4.50+, one N+0.50-, and one Cl1- atom. The N–N bond length is 1.12 Å. The N–Cl bond length is 3.31 Å. In the second N+0.50- site, N+0.50- is bonded in a distorted single-bond geometry to one N+0.50- atom. In the third N+0.50- site, N+0.50- is bonded in a single-bond geometry to one Ru+4.50+ atom. In the fourth N+0.50- site, N+0.50- is bonded in a bent 120 degrees geometry to one Ru+4.50+ and one Cl1- atom. The N–Cl bond length is 1.67 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Ru+4.50+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry tomore » two equivalent N+0.50- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.50- atom.« less

Publication Date:
Other Number(s):
mp-1204138
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; Ru2C2N8Cl3O5; C-Cl-N-O-Ru
OSTI Identifier:
1710664
DOI:
https://doi.org/10.17188/1710664

Citation Formats

The Materials Project. Materials Data on Ru2C2N8Cl3O5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1710664.
The Materials Project. Materials Data on Ru2C2N8Cl3O5 by Materials Project. United States. doi:https://doi.org/10.17188/1710664
The Materials Project. 2019. "Materials Data on Ru2C2N8Cl3O5 by Materials Project". United States. doi:https://doi.org/10.17188/1710664. https://www.osti.gov/servlets/purl/1710664. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1710664,
title = {Materials Data on Ru2C2N8Cl3O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ru2N8OCl3(CO2)2 crystallizes in the orthorhombic Pnn2 space group. The structure is zero-dimensional and consists of four carbon dioxide molecules and two Ru2N8OCl3 clusters. In each Ru2N8OCl3 cluster, Ru+4.50+ is bonded to three N+0.50- and one O2- atom to form distorted corner-sharing RuN3O tetrahedra. There are a spread of Ru–N bond distances ranging from 1.65–2.13 Å. The Ru–O bond length is 1.90 Å. There are four inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a distorted bent 150 degrees geometry to one Ru+4.50+, one N+0.50-, and one Cl1- atom. The N–N bond length is 1.12 Å. The N–Cl bond length is 3.31 Å. In the second N+0.50- site, N+0.50- is bonded in a distorted single-bond geometry to one N+0.50- atom. In the third N+0.50- site, N+0.50- is bonded in a single-bond geometry to one Ru+4.50+ atom. In the fourth N+0.50- site, N+0.50- is bonded in a bent 120 degrees geometry to one Ru+4.50+ and one Cl1- atom. The N–Cl bond length is 1.67 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Ru+4.50+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent N+0.50- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.50- atom.},
doi = {10.17188/1710664},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}