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Title: Materials Data on KDyBeF6 by Materials Project

Abstract

KBeDyF6 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 2.77–3.27 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.54 Å) and three longer (1.57 Å) Be–F bond length. Dy3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Dy–F bond distances ranging from 2.26–2.40 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 Dy3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one K1+, one Be2+, and one Dy3+ atom. In the third F1- site, F1- is bonded to two equivalent K1+ and two equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing FK2Dy2 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+, one Be2+, and one Dy3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1211551
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; KDyBeF6; Be-Dy-F-K
OSTI Identifier:
1711202
DOI:
https://doi.org/10.17188/1711202

Citation Formats

The Materials Project. Materials Data on KDyBeF6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1711202.
The Materials Project. Materials Data on KDyBeF6 by Materials Project. United States. doi:https://doi.org/10.17188/1711202
The Materials Project. 2019. "Materials Data on KDyBeF6 by Materials Project". United States. doi:https://doi.org/10.17188/1711202. https://www.osti.gov/servlets/purl/1711202. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1711202,
title = {Materials Data on KDyBeF6 by Materials Project},
author = {The Materials Project},
abstractNote = {KBeDyF6 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 2.77–3.27 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.54 Å) and three longer (1.57 Å) Be–F bond length. Dy3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Dy–F bond distances ranging from 2.26–2.40 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 Dy3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one K1+, one Be2+, and one Dy3+ atom. In the third F1- site, F1- is bonded to two equivalent K1+ and two equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing FK2Dy2 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+, one Be2+, and one Dy3+ atom.},
doi = {10.17188/1711202},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}