Materials Data on Fe2CuS3 by Materials Project

doi:10.17188/1722204

Title: Materials Data on Fe2CuS3 by Materials Project

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Abstract

CuFe2S3 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent CuS4 tetrahedra and corners with nine FeS4 tetrahedra. There are one shorter (2.21 Å) and three longer (2.28 Å) Fe–S bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent CuS4 tetrahedra and corners with nine FeS4 tetrahedra. All Fe–S bond lengths are 2.26 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six FeS4 tetrahedra and corners with six equivalent CuS4 tetrahedra. There are three shorter (2.26 Å) and one longer (2.30 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe+2.50+ and three equivalent Cu1+ atoms to form corner-sharing SFeCu3 tetrahedra. In the second S2- site, S2- is bonded to four Fe+2.50+ atoms to form corner-sharing SFe4 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Fe+2.50+ and onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1224687

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; Fe2CuS3; Cu-Fe-S

OSTI Identifier:: 1722204

DOI:: https://doi.org/10.17188/1722204

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                    The Materials Project. Materials Data on Fe2CuS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1722204.

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                    The Materials Project. Materials Data on Fe2CuS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1722204

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                    The Materials Project. 2020.  
"Materials Data on Fe2CuS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1722204.  https://www.osti.gov/servlets/purl/1722204. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1722204,

  title        = {Materials Data on Fe2CuS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuFe2S3 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent CuS4 tetrahedra and corners with nine FeS4 tetrahedra. There are one shorter (2.21 Å) and three longer (2.28 Å) Fe–S bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent CuS4 tetrahedra and corners with nine FeS4 tetrahedra. All Fe–S bond lengths are 2.26 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six FeS4 tetrahedra and corners with six equivalent CuS4 tetrahedra. There are three shorter (2.26 Å) and one longer (2.30 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe+2.50+ and three equivalent Cu1+ atoms to form corner-sharing SFeCu3 tetrahedra. In the second S2- site, S2- is bonded to four Fe+2.50+ atoms to form corner-sharing SFe4 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Fe+2.50+ and one Cu1+ atom to form corner-sharing SFe3Cu tetrahedra.},

  doi          = {10.17188/1722204},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1722204

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