Materials Data on BaFe2Se3 by Materials Project

doi:10.17188/1738522

Title: Materials Data on BaFe2Se3 by Materials Project

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Abstract

BaFe2Se3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.43–3.54 Å. Fe2+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.46 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Fe2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Fe2+ atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-1102153

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; BaFe2Se3; Ba-Fe-Se

OSTI Identifier:: 1738522

DOI:: https://doi.org/10.17188/1738522

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                    The Materials Project. Materials Data on BaFe2Se3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738522.

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                    The Materials Project. Materials Data on BaFe2Se3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738522

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                    The Materials Project. 2020.  
"Materials Data on BaFe2Se3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738522.  https://www.osti.gov/servlets/purl/1738522. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1738522,

  title        = {Materials Data on BaFe2Se3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaFe2Se3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.43–3.54 Å. Fe2+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.46 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Fe2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Fe2+ atoms.},

  doi          = {10.17188/1738522},

  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/10.17188/1738522

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