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Title: Materials Data on H12RuC4S2N2Cl2O5 by Materials Project

Abstract

(CH3)4RuN2S2O5Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen methane molecules and four RuN2S2O5Cl2 clusters. In each RuN2S2O5Cl2 cluster, Ru2+ is bonded in a distorted octahedral geometry to two N3-, two O2-, and two Cl1- atoms. There is one shorter (1.74 Å) and one longer (2.05 Å) Ru–N bond length. There are one shorter (2.07 Å) and one longer (2.16 Å) Ru–O bond lengths. There are one shorter (2.39 Å) and one longer (2.40 Å) Ru–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.16 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Ru2+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.57 Å. There aremore » five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ru2+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ru2+ and one S2- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-698381
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; H12RuC4S2N2Cl2O5; C-Cl-H-N-O-Ru-S
OSTI Identifier:
1285339
DOI:
10.17188/1285339

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H12RuC4S2N2Cl2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285339.
Persson, Kristin, & Project, Materials. Materials Data on H12RuC4S2N2Cl2O5 by Materials Project. United States. doi:10.17188/1285339.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on H12RuC4S2N2Cl2O5 by Materials Project". United States. doi:10.17188/1285339. https://www.osti.gov/servlets/purl/1285339. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1285339,
title = {Materials Data on H12RuC4S2N2Cl2O5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(CH3)4RuN2S2O5Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen methane molecules and four RuN2S2O5Cl2 clusters. In each RuN2S2O5Cl2 cluster, Ru2+ is bonded in a distorted octahedral geometry to two N3-, two O2-, and two Cl1- atoms. There is one shorter (1.74 Å) and one longer (2.05 Å) Ru–N bond length. There are one shorter (2.07 Å) and one longer (2.16 Å) Ru–O bond lengths. There are one shorter (2.39 Å) and one longer (2.40 Å) Ru–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.16 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Ru2+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ru2+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ru2+ and one S2- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom.},
doi = {10.17188/1285339},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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