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Title: Materials Data on KYBeF6 by Materials Project

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.

Publication Date:
Other Number(s):
mp-1211247
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KYBeF6; Be-F-K-Y
OSTI Identifier:
1664084
DOI:
https://doi.org/10.17188/1664084

Citation Formats

The Materials Project. Materials Data on KYBeF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1664084.
The Materials Project. Materials Data on KYBeF6 by Materials Project. United States. doi:https://doi.org/10.17188/1664084
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
@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 = {2020},
month = {5}
}