Materials Data on KCaF3 by Materials Project

doi:10.17188/1272696

Title: Materials Data on KCaF3 by Materials Project

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Abstract

KCaF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.10 Å. Ca2+ is bonded to six F1- atoms to form corner-sharing CaF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are two shorter (2.27 Å) and four longer (2.28 Å) Ca–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ca2+ atoms. In the second F1- site, F1- is bonded to two equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing FK2Ca2 tetrahedra.

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-5926

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; KCaF3; Ca-F-K

OSTI Identifier:: 1272696

DOI:: https://doi.org/10.17188/1272696

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                    The Materials Project. Materials Data on KCaF3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272696.

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                    The Materials Project. Materials Data on KCaF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272696

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                    The Materials Project. 2020.  
"Materials Data on KCaF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272696.  https://www.osti.gov/servlets/purl/1272696. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1272696,

  title        = {Materials Data on KCaF3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KCaF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.10 Å. Ca2+ is bonded to six F1- atoms to form corner-sharing CaF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are two shorter (2.27 Å) and four longer (2.28 Å) Ca–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ca2+ atoms. In the second F1- site, F1- is bonded to two equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing FK2Ca2 tetrahedra.},

  doi          = {10.17188/1272696},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1272696

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