Materials Data on BaSO4 by Materials Project

doi:10.17188/1676941

Title: Materials Data on BaSO4 by Materials Project

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Abstract

BaSO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.29 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one S6+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1190568

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; BaSO4; Ba-O-S

OSTI Identifier:: 1676941

DOI:: https://doi.org/10.17188/1676941

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                    The Materials Project. Materials Data on BaSO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676941.

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                    The Materials Project. Materials Data on BaSO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676941

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                    The Materials Project. 2020.  
"Materials Data on BaSO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676941.  https://www.osti.gov/servlets/purl/1676941. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1676941,

  title        = {Materials Data on BaSO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaSO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.29 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one S6+ atom.},

  doi          = {10.17188/1676941},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1676941

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