Materials Data on Os5C15SO15 by Materials Project

doi:10.17188/1280840

Title: Materials Data on Os5C15SO15 by Materials Project

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Abstract

Os(CO)3Os4C12SO12 is Cubic alpha N2-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Os(CO)3 clusters and four Os4C12SO12 clusters. In each Os(CO)3 cluster, Os2- is bonded in a 3-coordinate geometry to three C+2.80+ atoms. There is two shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. There are three inequivalent C+2.80+ sites. In the first C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.80+ site, C+2.80+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In each Os4C12SO12 cluster,more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-648912

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; Os5C15SO15; C-O-Os-S

OSTI Identifier:: 1280840

DOI:: https://doi.org/10.17188/1280840

Citation Formats


                    The Materials Project. Materials Data on Os5C15SO15 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280840.

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                    The Materials Project. Materials Data on Os5C15SO15 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280840

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                    The Materials Project. 2020.  
"Materials Data on Os5C15SO15 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280840.  https://www.osti.gov/servlets/purl/1280840. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1280840,

  title        = {Materials Data on Os5C15SO15 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Os(CO)3Os4C12SO12 is Cubic alpha N2-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Os(CO)3 clusters and four Os4C12SO12 clusters. In each Os(CO)3 cluster, Os2- is bonded in a 3-coordinate geometry to three C+2.80+ atoms. There is two shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. There are three inequivalent C+2.80+ sites. In the first C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.80+ site, C+2.80+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In each Os4C12SO12 cluster, there are four inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 4-coordinate geometry to three C+2.80+ and one S2- atom. There is two shorter (1.89 Å) and one longer (1.92 Å) Os–C bond length. The Os–S bond length is 2.49 Å. In the second Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C+2.80+ and one S2- atom. There are a spread of Os–C bond distances ranging from 1.89–1.92 Å. The Os–S bond length is 2.51 Å. In the third Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C+2.80+ and one S2- atom. There is two shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.45 Å. In the fourth Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C+2.80+ and one S2- atom. There is two shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.46 Å. There are twelve inequivalent C+2.80+ sites. In the first C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.80+ site, C+2.80+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.80+ site, C+2.80+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.80+ site, C+2.80+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+2.80+ site, C+2.80+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a 4-coordinate geometry to four Os2- atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom.},

  doi          = {10.17188/1280840},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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