Materials Data on Ru6C17S2O17 by Materials Project

doi:10.17188/1281014

Title: Materials Data on Ru6C17S2O17 by Materials Project

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Abstract

RuRu5C12S2O11(CO)4CO2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of sixteen formaldehyde molecules, four methyl hydroperoxide molecules, four ruthenium molecules, and four Ru5C12S2O11 clusters. In each Ru5C12S2O11 cluster, there are five inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded in a distorted rectangular see-saw-like geometry to three C+1.18+ and one S2- atom. There are a spread of Ru–C bond distances ranging from 1.88–1.91 Å. The Ru–S bond length is 2.38 Å. In the second Ru3+ site, Ru3+ is bonded in a 1-coordinate geometry to one C+1.18+ and two S2- atoms. The Ru–C bond length is 1.71 Å. There are one shorter (2.47 Å) and one longer (2.73 Å) Ru–S bond lengths. In the third Ru3+ site, Ru3+ is bonded in a 5-coordinate geometry to three C+1.18+ and two S2- atoms. There is two shorter (1.91 Å) and one longer (1.93 Å) Ru–C bond length. There are one shorter (2.49 Å) and one longer (2.50 Å) Ru–S bond lengths. In the fourth Ru3+ site, Ru3+ is bonded in a distorted rectangular see-saw-like geometry to two C+1.18+ and two S2- atoms. There is one shorter (1.87 Å) and one longer (1.89 Å) Ru–C bondmore »« less

Authors:: The Materials Project

Publication Date:: Sun Jun 01 00:00:00 EDT 2014

Other Number(s):: mp-650984

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; Ru6C17S2O17; C-O-Ru-S

OSTI Identifier:: 1281014

DOI:: https://doi.org/10.17188/1281014

Citation Formats


                    The Materials Project. Materials Data on Ru6C17S2O17 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1281014.

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                    The Materials Project. Materials Data on Ru6C17S2O17 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281014

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                    The Materials Project. 2014.  
"Materials Data on Ru6C17S2O17 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281014.  https://www.osti.gov/servlets/purl/1281014. Pub date:Sun Jun 01 00:00:00 EDT 2014

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@article{osti_1281014,

  title        = {Materials Data on Ru6C17S2O17 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RuRu5C12S2O11(CO)4CO2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of sixteen formaldehyde molecules, four methyl hydroperoxide molecules, four ruthenium molecules, and four Ru5C12S2O11 clusters. In each Ru5C12S2O11 cluster, there are five inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded in a distorted rectangular see-saw-like geometry to three C+1.18+ and one S2- atom. There are a spread of Ru–C bond distances ranging from 1.88–1.91 Å. The Ru–S bond length is 2.38 Å. In the second Ru3+ site, Ru3+ is bonded in a 1-coordinate geometry to one C+1.18+ and two S2- atoms. The Ru–C bond length is 1.71 Å. There are one shorter (2.47 Å) and one longer (2.73 Å) Ru–S bond lengths. In the third Ru3+ site, Ru3+ is bonded in a 5-coordinate geometry to three C+1.18+ and two S2- atoms. There is two shorter (1.91 Å) and one longer (1.93 Å) Ru–C bond length. There are one shorter (2.49 Å) and one longer (2.50 Å) Ru–S bond lengths. In the fourth Ru3+ site, Ru3+ is bonded in a distorted rectangular see-saw-like geometry to two C+1.18+ and two S2- atoms. There is one shorter (1.87 Å) and one longer (1.89 Å) Ru–C bond length. There are one shorter (2.45 Å) and one longer (2.52 Å) Ru–S bond lengths. In the fifth Ru3+ site, Ru3+ is bonded in a distorted rectangular see-saw-like geometry to three C+1.18+ and one S2- atom. There are a spread of Ru–C bond distances ranging from 1.88–1.91 Å. The Ru–S bond length is 2.43 Å. There are twelve inequivalent C+1.18+ sites. In the first C+1.18+ site, C+1.18+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.18+ site, C+1.18+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.18+ site, C+1.18+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.18+ site, C+1.18+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.18+ site, C+1.18+ is bonded in a single-bond geometry to one Ru3+ atom. In the sixth C+1.18+ site, C+1.18+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.18+ site, C+1.18+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.18+ site, C+1.18+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.18+ site, C+1.18+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+1.18+ site, C+1.18+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.17 Å. In the eleventh C+1.18+ site, C+1.18+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+1.18+ site, C+1.18+ is bonded in a single-bond geometry to one Ru3+ and 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 4-coordinate geometry to four Ru3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Ru3+ atoms. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.18+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.18+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.18+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.18+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.18+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.18+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.18+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.18+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.18+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+1.18+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+1.18+ atom.},

  doi          = {10.17188/1281014},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Jun 01 00:00:00 EDT 2014},

  month        = {Sun Jun 01 00:00:00 EDT 2014}

}

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DOI: https://doi.org/10.17188/1281014

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