Materials Data on K3YbF6 by Materials Project

doi:10.17188/1672415

Title: Materials Data on K3YbF6 by Materials Project

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Abstract

K3YbF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent YbF6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of K–F bond distances ranging from 2.60–2.64 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.36 Å. Yb3+ is bonded to six F1- atoms to form YbF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of Yb–F bond distances ranging from 2.20–2.23 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four K1+ and one Yb3+ atom. In the second F1- site, F1- is bonded in a distorted see-saw-like geometry to three K1+ and one Yb3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Yb3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1211759

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; K3YbF6; F-K-Yb

OSTI Identifier:: 1672415

DOI:: https://doi.org/10.17188/1672415

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                    The Materials Project. Materials Data on K3YbF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672415.

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                    The Materials Project. Materials Data on K3YbF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672415

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                    The Materials Project. 2020.  
"Materials Data on K3YbF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672415.  https://www.osti.gov/servlets/purl/1672415. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1672415,

  title        = {Materials Data on K3YbF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3YbF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent YbF6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of K–F bond distances ranging from 2.60–2.64 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.36 Å. Yb3+ is bonded to six F1- atoms to form YbF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of Yb–F bond distances ranging from 2.20–2.23 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four K1+ and one Yb3+ atom. In the second F1- site, F1- is bonded in a distorted see-saw-like geometry to three K1+ and one Yb3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Yb3+ atom.},

  doi          = {10.17188/1672415},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1672415

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