Materials Data on Ru7C20(SO10)2 by Materials Project

doi:10.17188/1281015

Title: Materials Data on Ru7C20(SO10)2 by Materials Project

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Abstract

(Ru)2Ru5CS2O(CO)19 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of seventy-six formaldehyde molecules, eight ruthenium molecules, and four Ru5CS2O clusters. In each Ru5CS2O cluster, there are five inequivalent Ru+2.86+ sites. In the first Ru+2.86+ site, Ru+2.86+ is bonded in a distorted single-bond geometry to one S2- atom. The Ru–S bond length is 2.44 Å. In the second Ru+2.86+ site, Ru+2.86+ is bonded in a distorted L-shaped geometry to two S2- atoms. There are one shorter (2.50 Å) and one longer (2.51 Å) Ru–S bond lengths. In the third Ru+2.86+ site, Ru+2.86+ is bonded in a distorted single-bond geometry to one S2- atom. The Ru–S bond length is 2.45 Å. In the fourth Ru+2.86+ site, Ru+2.86+ is bonded in a distorted L-shaped geometry to two S2- atoms. There are one shorter (2.42 Å) and one longer (2.45 Å) Ru–S bond lengths. In the fifth Ru+2.86+ site, Ru+2.86+ is bonded in a distorted L-shaped geometry to two S2- atoms. There are one shorter (2.50 Å) and one longer (2.51 Å) Ru–S bond lengths. C+1.20+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent S2- sites.more »« less

Authors:: The Materials Project

Publication Date:: Wed Feb 26 00:00:00 EST 2014

Other Number(s):: mp-650996

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; Ru7C20(SO10)2; C-O-Ru-S

OSTI Identifier:: 1281015

DOI:: https://doi.org/10.17188/1281015

Citation Formats


                    The Materials Project. Materials Data on Ru7C20(SO10)2 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1281015.

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                    The Materials Project. Materials Data on Ru7C20(SO10)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281015

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                    The Materials Project. 2014.  
"Materials Data on Ru7C20(SO10)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281015.  https://www.osti.gov/servlets/purl/1281015. Pub date:Wed Feb 26 00:00:00 EST 2014

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@article{osti_1281015,

  title        = {Materials Data on Ru7C20(SO10)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Ru)2Ru5CS2O(CO)19 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of seventy-six formaldehyde molecules, eight ruthenium molecules, and four Ru5CS2O clusters. In each Ru5CS2O cluster, there are five inequivalent Ru+2.86+ sites. In the first Ru+2.86+ site, Ru+2.86+ is bonded in a distorted single-bond geometry to one S2- atom. The Ru–S bond length is 2.44 Å. In the second Ru+2.86+ site, Ru+2.86+ is bonded in a distorted L-shaped geometry to two S2- atoms. There are one shorter (2.50 Å) and one longer (2.51 Å) Ru–S bond lengths. In the third Ru+2.86+ site, Ru+2.86+ is bonded in a distorted single-bond geometry to one S2- atom. The Ru–S bond length is 2.45 Å. In the fourth Ru+2.86+ site, Ru+2.86+ is bonded in a distorted L-shaped geometry to two S2- atoms. There are one shorter (2.42 Å) and one longer (2.45 Å) Ru–S bond lengths. In the fifth Ru+2.86+ site, Ru+2.86+ is bonded in a distorted L-shaped geometry to two S2- atoms. There are one shorter (2.50 Å) and one longer (2.51 Å) Ru–S bond lengths. C+1.20+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ru+2.86+ and one O2- atom. The S–O bond length is 3.44 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Ru+2.86+ atoms. O2- is bonded in a single-bond geometry to one C+1.20+ and one S2- atom.},

  doi          = {10.17188/1281015},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Feb 26 00:00:00 EST 2014},

  month        = {Wed Feb 26 00:00:00 EST 2014}

}

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DOI: https://doi.org/10.17188/1281015

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