Materials Data on H30Ru2C10S5Cl4O5 by Materials Project

doi:10.17188/1721870

Title: Materials Data on H30Ru2C10S5Cl4O5 by Materials Project

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Abstract

(CH3)10Ru2S5O5Cl4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of forty methane molecules and four Ru2S5O5Cl4 clusters. In each Ru2S5O5Cl4 cluster, there are two inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to three S2- and three Cl1- atoms to form face-sharing RuS3Cl3 octahedra. There are one shorter (2.28 Å) and two longer (2.29 Å) Ru–S bond lengths. There are two shorter (2.47 Å) and one longer (2.48 Å) Ru–Cl bond lengths. In the second Ru5+ site, Ru5+ is bonded to two S2- and four Cl1- atoms to form face-sharing RuS2Cl4 octahedra. There are one shorter (2.23 Å) and one longer (2.24 Å) Ru–S bond lengths. There are a spread of Ru–Cl bond distances ranging from 2.41–2.52 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Ru5+ 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 Ru5+ and one O2- atom. The S–O bond length is 1.49 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry tomore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1201789

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; H30Ru2C10S5Cl4O5; C-Cl-H-O-Ru-S

OSTI Identifier:: 1721870

DOI:: https://doi.org/10.17188/1721870

Citation Formats


                    The Materials Project. Materials Data on H30Ru2C10S5Cl4O5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1721870.

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                    The Materials Project. Materials Data on H30Ru2C10S5Cl4O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1721870

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                    The Materials Project. 2019.  
"Materials Data on H30Ru2C10S5Cl4O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1721870.  https://www.osti.gov/servlets/purl/1721870. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1721870,

  title        = {Materials Data on H30Ru2C10S5Cl4O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(CH3)10Ru2S5O5Cl4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of forty methane molecules and four Ru2S5O5Cl4 clusters. In each Ru2S5O5Cl4 cluster, there are two inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to three S2- and three Cl1- atoms to form face-sharing RuS3Cl3 octahedra. There are one shorter (2.28 Å) and two longer (2.29 Å) Ru–S bond lengths. There are two shorter (2.47 Å) and one longer (2.48 Å) Ru–Cl bond lengths. In the second Ru5+ site, Ru5+ is bonded to two S2- and four Cl1- atoms to form face-sharing RuS2Cl4 octahedra. There are one shorter (2.23 Å) and one longer (2.24 Å) Ru–S bond lengths. There are a spread of Ru–Cl bond distances ranging from 2.41–2.52 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Ru5+ 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 Ru5+ and one O2- atom. The S–O bond length is 1.49 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Ru5+ and one O2- atom. The S–O bond length is 1.49 Å. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one Ru5+ and one O2- atom. The S–O bond length is 1.48 Å. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one Ru5+ and one O2- atom. The S–O bond length is 1.48 Å. There are five 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. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ru5+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ru5+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ru5+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru5+ atom.},

  doi          = {10.17188/1721870},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1721870

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