Materials Data on BaHS2O3 by Materials Project

doi:10.17188/1748590

Title: Materials Data on BaHS2O3 by Materials Project

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Abstract

BaHSO3S crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of eight hydrogen sulfide molecules and two BaHSO3 sheets oriented in the (0, 0, 1) direction. In each BaHSO3 sheet, Ba2+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Ba–H bond length is 2.98 Å. There are a spread of Ba–O bond distances ranging from 2.75–3.05 Å. H1+ is bonded in a single-bond geometry to one Ba2+ atom. S+1.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.50 Å) and one longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S+1.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S+1.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one S+1.50+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1214550

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; BaHS2O3; Ba-H-O-S

OSTI Identifier:: 1748590

DOI:: https://doi.org/10.17188/1748590

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                    The Materials Project. Materials Data on BaHS2O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748590.

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                    The Materials Project. Materials Data on BaHS2O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748590

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                    The Materials Project. 2020.  
"Materials Data on BaHS2O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748590.  https://www.osti.gov/servlets/purl/1748590. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1748590,

  title        = {Materials Data on BaHS2O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaHSO3S crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of eight hydrogen sulfide molecules and two BaHSO3 sheets oriented in the (0, 0, 1) direction. In each BaHSO3 sheet, Ba2+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Ba–H bond length is 2.98 Å. There are a spread of Ba–O bond distances ranging from 2.75–3.05 Å. H1+ is bonded in a single-bond geometry to one Ba2+ atom. S+1.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.50 Å) and one longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S+1.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S+1.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one S+1.50+ atom.},

  doi          = {10.17188/1748590},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1748590

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