Materials Data on KFeCuS2 by Materials Project

doi:10.17188/1705276

Title: Materials Data on KFeCuS2 by Materials Project

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Abstract

KCuFeS2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All K–S bond lengths are 3.32 Å. Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and edges with four equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.28 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with four equivalent FeS4 tetrahedra. All Cu–S bond lengths are 2.28 Å. S2- is bonded in a 4-coordinate geometry to four equivalent K1+, two equivalent Fe2+, and two equivalent Cu1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1223472

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; KFeCuS2; Cu-Fe-K-S

OSTI Identifier:: 1705276

DOI:: https://doi.org/10.17188/1705276

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                    The Materials Project. Materials Data on KFeCuS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1705276.

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                    The Materials Project. Materials Data on KFeCuS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1705276

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                    The Materials Project. 2020.  
"Materials Data on KFeCuS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1705276.  https://www.osti.gov/servlets/purl/1705276. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1705276,

  title        = {Materials Data on KFeCuS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KCuFeS2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All K–S bond lengths are 3.32 Å. Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and edges with four equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.28 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with four equivalent FeS4 tetrahedra. All Cu–S bond lengths are 2.28 Å. S2- is bonded in a 4-coordinate geometry to four equivalent K1+, two equivalent Fe2+, and two equivalent Cu1+ atoms.},

  doi          = {10.17188/1705276},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1705276

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