Materials Data on KFeCuSe2 by Materials Project

doi:10.17188/1680382

Title: Materials Data on KFeCuSe2 by Materials Project

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Abstract

KCuFeSe2 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 Se2- atoms. All K–Se bond lengths are 3.43 Å. Fe2+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and edges with four equivalent CuSe4 tetrahedra. All Fe–Se bond lengths are 2.42 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with four equivalent FeSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent K1+, two equivalent Fe2+, and two equivalent Cu1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1223485

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; KFeCuSe2; Cu-Fe-K-Se

OSTI Identifier:: 1680382

DOI:: https://doi.org/10.17188/1680382

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                    The Materials Project. Materials Data on KFeCuSe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680382.

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                    The Materials Project. Materials Data on KFeCuSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680382

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                    The Materials Project. 2020.  
"Materials Data on KFeCuSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680382.  https://www.osti.gov/servlets/purl/1680382. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1680382,

  title        = {Materials Data on KFeCuSe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KCuFeSe2 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 Se2- atoms. All K–Se bond lengths are 3.43 Å. Fe2+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and edges with four equivalent CuSe4 tetrahedra. All Fe–Se bond lengths are 2.42 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with four equivalent FeSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent K1+, two equivalent Fe2+, and two equivalent Cu1+ atoms.},

  doi          = {10.17188/1680382},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1680382

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