Materials Data on Os4C12SO12 by Materials Project

doi:10.17188/1707086

Title: Materials Data on Os4C12SO12 by Materials Project

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Abstract

Os(CO)3Os3C9SO9 is Cubic alpha N2-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two Os(CO)3 clusters and two Os3C9SO9 clusters. In each Os(CO)3 cluster, Os+1.50- is bonded in a 3-coordinate geometry to three C+2.67+ atoms. There is two shorter (1.88 Å) and one longer (1.92 Å) Os–C bond length. There are two inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In each Os3C9SO9 cluster, there are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. There are a spread of Os–C bond distances ranging from 1.88–1.92 Å. The Os–S bondmore »« less

Authors:: The Materials Project

Publication Date:: 2019-09-05

Other Number(s):: mp-1199219

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; Os4C12SO12; C-O-Os-S

OSTI Identifier:: 1707086

DOI:: https://doi.org/10.17188/1707086

Citation Formats


                    The Materials Project. Materials Data on Os4C12SO12 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1707086.

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                    The Materials Project. Materials Data on Os4C12SO12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707086

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                    The Materials Project. 2019.  
"Materials Data on Os4C12SO12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707086.  https://www.osti.gov/servlets/purl/1707086. Pub date:Thu Sep 05 00:00:00 EDT 2019

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@article{osti_1707086,

  title        = {Materials Data on Os4C12SO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Os(CO)3Os3C9SO9 is Cubic alpha N2-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two Os(CO)3 clusters and two Os3C9SO9 clusters. In each Os(CO)3 cluster, Os+1.50- is bonded in a 3-coordinate geometry to three C+2.67+ atoms. There is two shorter (1.88 Å) and one longer (1.92 Å) Os–C bond length. There are two inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In each Os3C9SO9 cluster, there are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. There are a spread of Os–C bond distances ranging from 1.88–1.92 Å. The Os–S bond length is 2.37 Å. In the second Os+1.50- site, Os+1.50- is bonded in a distorted trigonal pyramidal geometry to three C+2.67+ and one S2- atom. All Os–C bond lengths are 1.91 Å. The Os–S bond length is 2.43 Å. There are five inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. S2- is bonded in a 4-coordinate geometry to three Os+1.50- atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom.},

  doi          = {10.17188/1707086},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1707086

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