Materials Data on H2Os3C8(SO4)2 by Materials Project

doi:10.17188/1721325

Title: Materials Data on H2Os3C8(SO4)2 by Materials Project

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Abstract

Os3C8H2(SO4)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Os3C8H2(SO4)2 clusters. there are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to two equivalent C3+, two equivalent H1+, and two equivalent S2- atoms to form distorted face-sharing OsH2C2S2 octahedra. Both Os–C bond lengths are 1.89 Å. Both Os–H bond lengths are 1.76 Å. Both Os–S bond lengths are 2.46 Å. In the second Os2- site, Os2- is bonded to three C3+, one H1+, and two equivalent S2- atoms to form distorted OsHC3S2 octahedra that share an edgeedge with one OsHC3S2 octahedra and a faceface with one OsH2C2S2 octahedra. There are a spread of Os–C bond distances ranging from 1.88–1.93 Å. The Os–H bond length is 2.01 Å. Both Os–S bond lengths are 2.44 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ 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 C3+ site, C3+ 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 C3+ site, C3+ ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1203196

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; H2Os3C8(SO4)2; C-H-O-Os-S

OSTI Identifier:: 1721325

DOI:: https://doi.org/10.17188/1721325

Citation Formats


                    The Materials Project. Materials Data on H2Os3C8(SO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1721325.

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                    The Materials Project. Materials Data on H2Os3C8(SO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1721325

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                    The Materials Project. 2020.  
"Materials Data on H2Os3C8(SO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1721325.  https://www.osti.gov/servlets/purl/1721325. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1721325,

  title        = {Materials Data on H2Os3C8(SO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Os3C8H2(SO4)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Os3C8H2(SO4)2 clusters. there are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to two equivalent C3+, two equivalent H1+, and two equivalent S2- atoms to form distorted face-sharing OsH2C2S2 octahedra. Both Os–C bond lengths are 1.89 Å. Both Os–H bond lengths are 1.76 Å. Both Os–S bond lengths are 2.46 Å. In the second Os2- site, Os2- is bonded to three C3+, one H1+, and two equivalent S2- atoms to form distorted OsHC3S2 octahedra that share an edgeedge with one OsHC3S2 octahedra and a faceface with one OsH2C2S2 octahedra. There are a spread of Os–C bond distances ranging from 1.88–1.93 Å. The Os–H bond length is 2.01 Å. Both Os–S bond lengths are 2.44 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ 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 C3+ site, C3+ 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 C3+ site, C3+ 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 C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. H1+ is bonded in an L-shaped geometry to two Os2- atoms. S2- is bonded in a 3-coordinate geometry to three Os2- atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom.},

  doi          = {10.17188/1721325},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1721325

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