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Title: Materials Data on H2RuC8S3N(ClO)3 by Materials Project

Abstract

RuC6S3(OCl)3RuC6HS3(OCl)3C2NH2HC2N crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of four aziridine molecules; four ethanamine molecules; four RuC6HS3(OCl)3 clusters; and two RuC6S3(OCl)3 ribbons oriented in the (1, 1, 0) direction. In each RuC6HS3(OCl)3 cluster, Ru2+ is bonded in an octahedral geometry to three S2- and three Cl1- atoms. There are a spread of Ru–S bond distances ranging from 2.21–2.32 Å. There are two shorter (2.34 Å) and one longer (2.56 Å) Ru–Cl bond lengths. There are six inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one C+1.75+ atom. The C–C bond length is 1.29 Å. In the second C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one C+1.75+ atom. The C–C bond length is 1.29 Å. In the third C+1.75+ site, C+1.75+ is bonded in a distorted bent 120 degrees geometry to one C+1.75+ and one S2- atom. The C–S bond length is 1.61 Å. In the fourth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one C+1.75+ atom. The C–C bond length is 1.29 Å. In the fifth C+1.75+ site, C+1.75+ is bonded in a bent 150 degrees geometry to one C+1.75+more » and one S2- atom. The C–S bond length is 1.59 Å. In the sixth C+1.75+ site, C+1.75+ is bonded in a bent 150 degrees geometry to one C+1.75+ and one S2- atom. The C–S bond length is 1.60 Å. H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Ru2+, one C+1.75+, and one O2- atom. The S–O bond length is 1.47 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ru2+, one C+1.75+, and one O2- atom. The S–O bond length is 1.46 Å. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Ru2+, one C+1.75+, and one O2- atom. The S–O bond length is 1.46 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 distorted single-bond geometry to one Ru2+ and one H1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In each RuC6S3(OCl)3 ribbon, Ru2+ is bonded in an octahedral geometry to three S2- and three Cl1- atoms. There are a spread of Ru–S bond distances ranging from 2.26–2.29 Å. There are two shorter (2.35 Å) and one longer (2.38 Å) Ru–Cl bond lengths. There are six inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one C+1.75+ atom. The C–C bond length is 1.29 Å. In the second C+1.75+ site, C+1.75+ is bonded in a distorted bent 120 degrees geometry to one C+1.75+ and one Cl1- atom. The C–C bond length is 1.28 Å. The C–Cl bond length is 2.65 Å. In the third C+1.75+ site, C+1.75+ is bonded in a bent 150 degrees geometry to one C+1.75+ and one S2- atom. The C–S bond length is 1.62 Å. In the fourth C+1.75+ site, C+1.75+ is bonded in a bent 150 degrees geometry to one C+1.75+ and one S2- atom. The C–C bond length is 1.29 Å. The C–S bond length is 1.60 Å. In the fifth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one C+1.75+ atom. In the sixth C+1.75+ site, C+1.75+ is bonded in a bent 150 degrees geometry to one C+1.75+ and one S2- atom. The C–S bond length is 1.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Ru2+, one C+1.75+, and one O2- atom. The S–O bond length is 1.47 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Ru2+, one C+1.75+, and one O2- atom. The S–O bond length is 1.47 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Ru2+, one C+1.75+, and one O2- atom. The S–O bond length is 1.47 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 distorted single-bond geometry to one Ru2+ and one C+1.75+ atom. In the second Cl1- site, Cl1- is bonded in a distorted 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-711343
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; H2RuC8S3N(ClO)3; C-Cl-H-N-O-Ru-S
OSTI Identifier:
1286608
DOI:
10.17188/1286608

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H2RuC8S3N(ClO)3 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1286608.
Persson, Kristin, & Project, Materials. Materials Data on H2RuC8S3N(ClO)3 by Materials Project. United States. doi:10.17188/1286608.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on H2RuC8S3N(ClO)3 by Materials Project". United States. doi:10.17188/1286608. https://www.osti.gov/servlets/purl/1286608. Pub date:Thu Sep 25 00:00:00 EDT 2014
@article{osti_1286608,
title = {Materials Data on H2RuC8S3N(ClO)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {RuC6S3(OCl)3RuC6HS3(OCl)3C2NH2HC2N crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of four aziridine molecules; four ethanamine molecules; four RuC6HS3(OCl)3 clusters; and two RuC6S3(OCl)3 ribbons oriented in the (1, 1, 0) direction. In each RuC6HS3(OCl)3 cluster, Ru2+ is bonded in an octahedral geometry to three S2- and three Cl1- atoms. There are a spread of Ru–S bond distances ranging from 2.21–2.32 Å. There are two shorter (2.34 Å) and one longer (2.56 Å) Ru–Cl bond lengths. There are six inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one C+1.75+ atom. The C–C bond length is 1.29 Å. In the second C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one C+1.75+ atom. The C–C bond length is 1.29 Å. In the third C+1.75+ site, C+1.75+ is bonded in a distorted bent 120 degrees geometry to one C+1.75+ and one S2- atom. The C–S bond length is 1.61 Å. In the fourth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one C+1.75+ atom. The C–C bond length is 1.29 Å. In the fifth C+1.75+ site, C+1.75+ is bonded in a bent 150 degrees geometry to one C+1.75+ and one S2- atom. The C–S bond length is 1.59 Å. In the sixth C+1.75+ site, C+1.75+ is bonded in a bent 150 degrees geometry to one C+1.75+ and one S2- atom. The C–S bond length is 1.60 Å. H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Ru2+, one C+1.75+, and one O2- atom. The S–O bond length is 1.47 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ru2+, one C+1.75+, and one O2- atom. The S–O bond length is 1.46 Å. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Ru2+, one C+1.75+, and one O2- atom. The S–O bond length is 1.46 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 distorted single-bond geometry to one Ru2+ and one H1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In each RuC6S3(OCl)3 ribbon, Ru2+ is bonded in an octahedral geometry to three S2- and three Cl1- atoms. There are a spread of Ru–S bond distances ranging from 2.26–2.29 Å. There are two shorter (2.35 Å) and one longer (2.38 Å) Ru–Cl bond lengths. There are six inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one C+1.75+ atom. The C–C bond length is 1.29 Å. In the second C+1.75+ site, C+1.75+ is bonded in a distorted bent 120 degrees geometry to one C+1.75+ and one Cl1- atom. The C–C bond length is 1.28 Å. The C–Cl bond length is 2.65 Å. In the third C+1.75+ site, C+1.75+ is bonded in a bent 150 degrees geometry to one C+1.75+ and one S2- atom. The C–S bond length is 1.62 Å. In the fourth C+1.75+ site, C+1.75+ is bonded in a bent 150 degrees geometry to one C+1.75+ and one S2- atom. The C–C bond length is 1.29 Å. The C–S bond length is 1.60 Å. In the fifth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one C+1.75+ atom. In the sixth C+1.75+ site, C+1.75+ is bonded in a bent 150 degrees geometry to one C+1.75+ and one S2- atom. The C–S bond length is 1.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Ru2+, one C+1.75+, and one O2- atom. The S–O bond length is 1.47 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Ru2+, one C+1.75+, and one O2- atom. The S–O bond length is 1.47 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Ru2+, one C+1.75+, and one O2- atom. The S–O bond length is 1.47 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 distorted single-bond geometry to one Ru2+ and one C+1.75+ atom. In the second Cl1- site, Cl1- is bonded in a distorted 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 = {10.17188/1286608},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {9}
}

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