Materials Data on KRb2ScF6 by Materials Project

doi:10.17188/1280939

Title: Materials Data on KRb2ScF6 by Materials Project

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Abstract

Rb2KScF6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.86–3.21 Å. K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are four shorter (2.62 Å) and two longer (2.65 Å) K–F bond lengths. Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are two shorter (2.04 Å) and four longer (2.05 Å) Sc–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one K1+, and one Sc3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one K1+, and one Sc3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one K1+, and one Sc3+ atom.

Authors:: The Materials Project

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

Other Number(s):: mp-6500

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; KRb2ScF6; F-K-Rb-Sc

OSTI Identifier:: 1280939

DOI:: https://doi.org/10.17188/1280939

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                    The Materials Project. Materials Data on KRb2ScF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280939.

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                    The Materials Project. Materials Data on KRb2ScF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280939

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                    The Materials Project. 2020.  
"Materials Data on KRb2ScF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280939.  https://www.osti.gov/servlets/purl/1280939. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1280939,

  title        = {Materials Data on KRb2ScF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb2KScF6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.86–3.21 Å. K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are four shorter (2.62 Å) and two longer (2.65 Å) K–F bond lengths. Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are two shorter (2.04 Å) and four longer (2.05 Å) Sc–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one K1+, and one Sc3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one K1+, and one Sc3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one K1+, and one Sc3+ atom.},

  doi          = {10.17188/1280939},

  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/10.17188/1280939

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