Materials Data on KYBeF6 by Materials Project

doi:10.17188/1664084

Title: Materials Data on KYBeF6 by Materials Project

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Abstract

KBeYF6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.78–3.29 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.55 Å) and three longer (1.57 Å) Be–F bond length. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.26–2.43 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Be2+, and one Y3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one K1+, one Be2+, and one Y3+ atom. In the third F1- site, F1- is bonded to two equivalent K1+ and two equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing FK2Y2 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+, one Be2+, and one Y3+ atom.

Authors:: The Materials Project

Publication Date:: Sat May 09 00:00:00 EDT 2020

Other Number(s):: mp-1211247

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; KYBeF6; Be-F-K-Y

OSTI Identifier:: 1664084

DOI:: https://doi.org/10.17188/1664084

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                    The Materials Project. Materials Data on KYBeF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1664084.

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                    The Materials Project. Materials Data on KYBeF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1664084

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                    The Materials Project. 2020.  
"Materials Data on KYBeF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1664084.  https://www.osti.gov/servlets/purl/1664084. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1664084,

  title        = {Materials Data on KYBeF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KBeYF6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.78–3.29 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.55 Å) and three longer (1.57 Å) Be–F bond length. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.26–2.43 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Be2+, and one Y3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one K1+, one Be2+, and one Y3+ atom. In the third F1- site, F1- is bonded to two equivalent K1+ and two equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing FK2Y2 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+, one Be2+, and one Y3+ atom.},

  doi          = {10.17188/1664084},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 09 00:00:00 EDT 2020},

  month        = {Sat May 09 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1664084

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