Materials Data on KYb3F10 by Materials Project

doi:10.17188/1277850

Title: Materials Data on KYb3F10 by Materials Project

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Abstract

KYb3F10 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to fifteen F1- atoms. There are a spread of K–F bond distances ranging from 2.82–3.21 Å. In the second K1+ site, K1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. There are three shorter (2.64 Å) and one longer (2.65 Å) K–F bond lengths. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.25–2.33 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.26–2.33 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded to one K1+ and three equivalent Yb3+ atoms to form a mixture of corner and edge-sharing FKYb3 tetrahedra. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Yb3+ atoms. In the third F1- site, F1- ismore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-616260

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; KYb3F10; F-K-Yb

OSTI Identifier:: 1277850

DOI:: https://doi.org/10.17188/1277850

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                    The Materials Project. Materials Data on KYb3F10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277850.

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                    The Materials Project. Materials Data on KYb3F10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277850

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                    The Materials Project. 2020.  
"Materials Data on KYb3F10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277850.  https://www.osti.gov/servlets/purl/1277850. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1277850,

  title        = {Materials Data on KYb3F10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KYb3F10 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to fifteen F1- atoms. There are a spread of K–F bond distances ranging from 2.82–3.21 Å. In the second K1+ site, K1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. There are three shorter (2.64 Å) and one longer (2.65 Å) K–F bond lengths. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.25–2.33 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.26–2.33 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded to one K1+ and three equivalent Yb3+ atoms to form a mixture of corner and edge-sharing FKYb3 tetrahedra. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Yb3+ atoms. In the third F1- site, F1- is bonded to one K1+ and three Yb3+ atoms to form a mixture of corner and edge-sharing FKYb3 tetrahedra. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Yb3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Yb3+ atoms. In the sixth F1- site, F1- is bonded to one K1+ and three Yb3+ atoms to form a mixture of distorted corner and edge-sharing FKYb3 tetrahedra. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Yb3+ atoms.},

  doi          = {10.17188/1277850},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1277850

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