Materials Data on Ru2S4Cl13 by Materials Project

doi:10.17188/1281236

Title: Materials Data on Ru2S4Cl13 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: 2014-02-27

Other Number(s):: mp-653758

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Ru2S4Cl13; Cl-Ru-S

OSTI Identifier:: 1281236

DOI:: https://doi.org/10.17188/1281236

Citation Formats


                    The Materials Project. Materials Data on Ru2S4Cl13 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1281236.

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                    The Materials Project. Materials Data on Ru2S4Cl13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281236

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                    The Materials Project. 2014.  
"Materials Data on Ru2S4Cl13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281236.  https://www.osti.gov/servlets/purl/1281236. Pub date:Thu Feb 27 00:00:00 EST 2014

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@article{osti_1281236,

  title        = {Materials Data on Ru2S4Cl13 by Materials Project},

  author       = {The Materials Project},

  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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DOI: https://doi.org/10.17188/1281236

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