Materials Data on K5CuAs2 by Materials Project

doi:10.17188/1190793

Title: Materials Data on K5CuAs2 by Materials Project

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Abstract

KK4CuAs2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of two potassium molecules and one K4CuAs2 framework. In the K4CuAs2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four equivalent As3- atoms to form a mixture of distorted edge and corner-sharing KAs4 tetrahedra. There are one shorter (3.33 Å) and three longer (3.65 Å) K–As bond lengths. In the second K1+ site, K1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All K–As bond lengths are 3.36 Å. Cu1+ is bonded in a linear geometry to two equivalent As3- atoms. Both Cu–As bond lengths are 2.34 Å. As3- is bonded in a 8-coordinate geometry to seven K1+ and one Cu1+ atom.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-14623

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; K5CuAs2; As-Cu-K

OSTI Identifier:: 1190793

DOI:: https://doi.org/10.17188/1190793

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                    The Materials Project. Materials Data on K5CuAs2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1190793.

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                    The Materials Project. Materials Data on K5CuAs2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1190793

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                    The Materials Project. 2020.  
"Materials Data on K5CuAs2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1190793.  https://www.osti.gov/servlets/purl/1190793. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1190793,

  title        = {Materials Data on K5CuAs2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KK4CuAs2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of two potassium molecules and one K4CuAs2 framework. In the K4CuAs2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four equivalent As3- atoms to form a mixture of distorted edge and corner-sharing KAs4 tetrahedra. There are one shorter (3.33 Å) and three longer (3.65 Å) K–As bond lengths. In the second K1+ site, K1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All K–As bond lengths are 3.36 Å. Cu1+ is bonded in a linear geometry to two equivalent As3- atoms. Both Cu–As bond lengths are 2.34 Å. As3- is bonded in a 8-coordinate geometry to seven K1+ and one Cu1+ atom.},

  doi          = {10.17188/1190793},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1190793

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