Materials Data on BaH2(S2O3)2 by Materials Project

doi:10.17188/1692629

Title: Materials Data on BaH2(S2O3)2 by Materials Project

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Abstract

(BaH(SO3)2)2H2(S)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules, eight hydrogen sulfide molecules, and one BaH(SO3)2 framework. In the BaH(SO3)2 framework, Ba2+ is bonded in a 6-coordinate geometry to one H1+ and six O2- atoms. The Ba–H bond length is 3.06 Å. There are a spread of Ba–O bond distances ranging from 2.68–2.77 Å. H1+ is bonded in a single-bond geometry to one Ba2+ atom. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In themore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1214729

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; BaH2(S2O3)2; Ba-H-O-S

OSTI Identifier:: 1692629

DOI:: https://doi.org/10.17188/1692629

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                    The Materials Project. Materials Data on BaH2(S2O3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1692629.

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                    The Materials Project. Materials Data on BaH2(S2O3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1692629

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                    The Materials Project. 2020.  
"Materials Data on BaH2(S2O3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1692629.  https://www.osti.gov/servlets/purl/1692629. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1692629,

  title        = {Materials Data on BaH2(S2O3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(BaH(SO3)2)2H2(S)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules, eight hydrogen sulfide molecules, and one BaH(SO3)2 framework. In the BaH(SO3)2 framework, Ba2+ is bonded in a 6-coordinate geometry to one H1+ and six O2- atoms. The Ba–H bond length is 3.06 Å. There are a spread of Ba–O bond distances ranging from 2.68–2.77 Å. H1+ is bonded in a single-bond geometry to one Ba2+ atom. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom.},

  doi          = {10.17188/1692629},

  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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DOI: https://doi.org/10.17188/1692629

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