Materials Data on BaFe2S2O by Materials Project

doi:10.17188/1734249

Title: Materials Data on BaFe2S2O by Materials Project

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Abstract

BaFe2S2O crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ba2+ is bonded in a distorted water-like geometry to six equivalent S2- and two equivalent O2- atoms. There are four shorter (3.33 Å) and two longer (3.54 Å) Ba–S bond lengths. Both Ba–O bond lengths are 2.66 Å. Fe2+ is bonded to three equivalent S2- and one O2- atom to form a mixture of distorted corner and edge-sharing FeS3O tetrahedra. There are one shorter (2.47 Å) and two longer (2.48 Å) Fe–S bond lengths. The Fe–O bond length is 1.94 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three equivalent Fe2+ atoms. O2- is bonded to two equivalent Ba2+ and two equivalent Fe2+ atoms to form corner-sharing OBa2Fe2 tetrahedra.

Authors:: The Materials Project

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

Other Number(s):: mp-1095213

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; BaFe2S2O; Ba-Fe-O-S

OSTI Identifier:: 1734249

DOI:: https://doi.org/10.17188/1734249

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                    The Materials Project. Materials Data on BaFe2S2O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1734249.

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                    The Materials Project. Materials Data on BaFe2S2O by Materials Project.  United States.  doi:https://doi.org/10.17188/1734249

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                    The Materials Project. 2020.  
"Materials Data on BaFe2S2O by Materials Project".  United States.  doi:https://doi.org/10.17188/1734249.  https://www.osti.gov/servlets/purl/1734249. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1734249,

  title        = {Materials Data on BaFe2S2O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaFe2S2O crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ba2+ is bonded in a distorted water-like geometry to six equivalent S2- and two equivalent O2- atoms. There are four shorter (3.33 Å) and two longer (3.54 Å) Ba–S bond lengths. Both Ba–O bond lengths are 2.66 Å. Fe2+ is bonded to three equivalent S2- and one O2- atom to form a mixture of distorted corner and edge-sharing FeS3O tetrahedra. There are one shorter (2.47 Å) and two longer (2.48 Å) Fe–S bond lengths. The Fe–O bond length is 1.94 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three equivalent Fe2+ atoms. O2- is bonded to two equivalent Ba2+ and two equivalent Fe2+ atoms to form corner-sharing OBa2Fe2 tetrahedra.},

  doi          = {10.17188/1734249},

  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/10.17188/1734249

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