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Title: Materials Data on Ru2S4Cl13 by Materials Project

Abstract

(Ru2Cl5)2(RuCl3)4(SCl2)12(SCl)4Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight 15880-17-8 molecules, four hydrochloric acid molecules, twenty-four sulfur dichloride molecules, four Ru2Cl5 clusters, and four RuCl3 clusters. In each Ru2Cl5 cluster, there are two inequivalent Ru+2.50+ sites. In the first Ru+2.50+ site, Ru+2.50+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Ru–Cl bond distances ranging from 2.47–2.50 Å. In the second Ru+2.50+ site, Ru+2.50+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Ru–Cl bond distances ranging from 2.32–2.46 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru+2.50+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ru+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ru+2.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ru+2.50+ atoms. In each RuCl3 cluster, there are two inequivalent Ru+2.50+ sites. In the first Ru+2.50+more » site, Ru+2.50+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Ru–Cl bond distances ranging from 2.27–2.48 Å. In the second Ru+2.50+ site, Ru+2.50+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are one shorter (2.33 Å) and two longer (2.54 Å) Ru–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru+2.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru+2.50+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ru+2.50+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ru+2.50+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-653758
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; Ru2S4Cl13; Cl-Ru-S
OSTI Identifier:
1281236
DOI:
10.17188/1281236

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ru2S4Cl13 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1281236.
Persson, Kristin, & Project, Materials. Materials Data on Ru2S4Cl13 by Materials Project. United States. doi:10.17188/1281236.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on Ru2S4Cl13 by Materials Project". United States. doi:10.17188/1281236. https://www.osti.gov/servlets/purl/1281236. Pub date:Thu Feb 27 00:00:00 EST 2014
@article{osti_1281236,
title = {Materials Data on Ru2S4Cl13 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(Ru2Cl5)2(RuCl3)4(SCl2)12(SCl)4Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight 15880-17-8 molecules, four hydrochloric acid molecules, twenty-four sulfur dichloride molecules, four Ru2Cl5 clusters, and four RuCl3 clusters. In each Ru2Cl5 cluster, there are two inequivalent Ru+2.50+ sites. In the first Ru+2.50+ site, Ru+2.50+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Ru–Cl bond distances ranging from 2.47–2.50 Å. In the second Ru+2.50+ site, Ru+2.50+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Ru–Cl bond distances ranging from 2.32–2.46 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru+2.50+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ru+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ru+2.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ru+2.50+ atoms. In each RuCl3 cluster, there are two inequivalent Ru+2.50+ sites. In the first Ru+2.50+ site, Ru+2.50+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Ru–Cl bond distances ranging from 2.27–2.48 Å. In the second Ru+2.50+ site, Ru+2.50+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are one shorter (2.33 Å) and two longer (2.54 Å) Ru–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru+2.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru+2.50+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ru+2.50+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ru+2.50+ atoms.},
doi = {10.17188/1281236},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

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