Materials Data on Fe2SeS by Materials Project

doi:10.17188/1716863

Title: Materials Data on Fe2SeS by Materials Project

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Abstract

Fe2SSe is Caswellsilverite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Fe2+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form a mixture of edge, face, and corner-sharing FeSe3S3 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are one shorter (2.49 Å) and two longer (2.50 Å) Fe–Se bond lengths. There are one shorter (2.36 Å) and two longer (2.37 Å) Fe–S bond lengths. Se2- is bonded to six equivalent Fe2+ atoms to form distorted edge-sharing SeFe6 pentagonal pyramids. S2- is bonded in a 6-coordinate geometry to six equivalent Fe2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1225163

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; Fe2SeS; Fe-S-Se

OSTI Identifier:: 1716863

DOI:: https://doi.org/10.17188/1716863

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                    The Materials Project. Materials Data on Fe2SeS by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1716863.

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                    The Materials Project. Materials Data on Fe2SeS by Materials Project.  United States.  doi:https://doi.org/10.17188/1716863

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                    The Materials Project. 2020.  
"Materials Data on Fe2SeS by Materials Project".  United States.  doi:https://doi.org/10.17188/1716863.  https://www.osti.gov/servlets/purl/1716863. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1716863,

  title        = {Materials Data on Fe2SeS by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe2SSe is Caswellsilverite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Fe2+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form a mixture of edge, face, and corner-sharing FeSe3S3 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are one shorter (2.49 Å) and two longer (2.50 Å) Fe–Se bond lengths. There are one shorter (2.36 Å) and two longer (2.37 Å) Fe–S bond lengths. Se2- is bonded to six equivalent Fe2+ atoms to form distorted edge-sharing SeFe6 pentagonal pyramids. S2- is bonded in a 6-coordinate geometry to six equivalent Fe2+ atoms.},

  doi          = {10.17188/1716863},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1716863

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