Materials Data on H21OsC9NO7 by Materials Project

doi:10.17188/1286571

Title: Materials Data on H21OsC9NO7 by Materials Project

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Abstract

OsC5H9O7N(CH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and two OsC5H9O7 clusters. In each OsC5H9O7 cluster, Os2- is bonded to two C+0.22- and four O2- atoms to form distorted OsC2O4 octahedra that share corners with two equivalent CH3O tetrahedra and an edgeedge with one OsC2O4 octahedra. Both Os–C bond lengths are 2.10 Å. There are a spread of Os–O bond distances ranging from 1.75–2.24 Å. There are five inequivalent C+0.22- sites. In the first C+0.22- site, C+0.22- is bonded in a distorted bent 120 degrees geometry to one Os2- and two O2- atoms. There is one shorter (1.23 Å) and one longer (1.37 Å) C–O bond length. In the second C+0.22- site, C+0.22- is bonded in a distorted bent 120 degrees geometry to one Os2- and two O2- atoms. There is one shorter (1.23 Å) and one longer (1.37 Å) C–O bond length. In the third C+0.22- site, C+0.22- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the fourth C+0.22- site, C+0.22- ismore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-709068

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; H21OsC9NO7; C-H-N-O-Os

OSTI Identifier:: 1286571

DOI:: https://doi.org/10.17188/1286571

Citation Formats


                    The Materials Project. Materials Data on H21OsC9NO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286571.

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                    The Materials Project. Materials Data on H21OsC9NO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286571

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                    The Materials Project. 2020.  
"Materials Data on H21OsC9NO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286571.  https://www.osti.gov/servlets/purl/1286571. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1286571,

  title        = {Materials Data on H21OsC9NO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {OsC5H9O7N(CH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and two OsC5H9O7 clusters. In each OsC5H9O7 cluster, Os2- is bonded to two C+0.22- and four O2- atoms to form distorted OsC2O4 octahedra that share corners with two equivalent CH3O tetrahedra and an edgeedge with one OsC2O4 octahedra. Both Os–C bond lengths are 2.10 Å. There are a spread of Os–O bond distances ranging from 1.75–2.24 Å. There are five inequivalent C+0.22- sites. In the first C+0.22- site, C+0.22- is bonded in a distorted bent 120 degrees geometry to one Os2- and two O2- atoms. There is one shorter (1.23 Å) and one longer (1.37 Å) C–O bond length. In the second C+0.22- site, C+0.22- is bonded in a distorted bent 120 degrees geometry to one Os2- and two O2- atoms. There is one shorter (1.23 Å) and one longer (1.37 Å) C–O bond length. In the third C+0.22- site, C+0.22- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the fourth C+0.22- site, C+0.22- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the fifth C+0.22- site, C+0.22- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share corners with two equivalent OsC2O4 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.42 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Os2- and one C+0.22- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two C+0.22- atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+0.22- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+0.22- atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two C+0.22- atoms.},

  doi          = {10.17188/1286571},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1286571

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