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Title: Materials Data on H24RuC7S3NCl3O4 by Materials Project

Abstract

(CH3)6RuS3(OCl)3CNH6O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four methane molecules, four methylhydroxyammonium molecules, and four RuS3(OCl)3 clusters. In each RuS3(OCl)3 cluster, Ru2+ is bonded in an octahedral geometry to three S2- and three Cl1- atoms. There are two shorter (2.27 Å) and one longer (2.28 Å) Ru–S bond lengths. All Ru–Cl bond lengths are 2.45 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Ru2+ and one O2- atom. The S–O bond length is 1.49 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ru2+ and one O2- atom. The S–O bond length is 1.51 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Ru2+ and one O2- atom. The S–O bond length is 1.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bondmore » geometry to one S2- atom. There are three 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. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-738597
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; H24RuC7S3NCl3O4; C-Cl-H-N-O-Ru-S
OSTI Identifier:
1287882
DOI:
10.17188/1287882

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H24RuC7S3NCl3O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287882.
Persson, Kristin, & Project, Materials. Materials Data on H24RuC7S3NCl3O4 by Materials Project. United States. doi:10.17188/1287882.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on H24RuC7S3NCl3O4 by Materials Project". United States. doi:10.17188/1287882. https://www.osti.gov/servlets/purl/1287882. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1287882,
title = {Materials Data on H24RuC7S3NCl3O4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(CH3)6RuS3(OCl)3CNH6O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four methane molecules, four methylhydroxyammonium molecules, and four RuS3(OCl)3 clusters. In each RuS3(OCl)3 cluster, Ru2+ is bonded in an octahedral geometry to three S2- and three Cl1- atoms. There are two shorter (2.27 Å) and one longer (2.28 Å) Ru–S bond lengths. All Ru–Cl bond lengths are 2.45 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Ru2+ and one O2- atom. The S–O bond length is 1.49 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ru2+ and one O2- atom. The S–O bond length is 1.51 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Ru2+ and one O2- atom. The S–O bond length is 1.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are three 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. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom.},
doi = {10.17188/1287882},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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