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Title: Materials Data on KErBeF6 by Materials Project

Abstract

KBeErF6 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 2.77–3.26 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.55–1.58 Å. Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.23–2.40 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Be2+, and one Er3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one K1+, one Be2+, and one Er3+ atom. In the third F1- site, F1- is bonded to two equivalent K1+ and two equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing FK2Er2 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+, one Be2+, and one Er3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1211447
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; KErBeF6; Be-Er-F-K
OSTI Identifier:
1698691
DOI:
https://doi.org/10.17188/1698691

Citation Formats

The Materials Project. Materials Data on KErBeF6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1698691.
The Materials Project. Materials Data on KErBeF6 by Materials Project. United States. doi:https://doi.org/10.17188/1698691
The Materials Project. 2019. "Materials Data on KErBeF6 by Materials Project". United States. doi:https://doi.org/10.17188/1698691. https://www.osti.gov/servlets/purl/1698691. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1698691,
title = {Materials Data on KErBeF6 by Materials Project},
author = {The Materials Project},
abstractNote = {KBeErF6 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 2.77–3.26 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.55–1.58 Å. Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.23–2.40 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Be2+, and one Er3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one K1+, one Be2+, and one Er3+ atom. In the third F1- site, F1- is bonded to two equivalent K1+ and two equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing FK2Er2 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+, one Be2+, and one Er3+ atom.},
doi = {10.17188/1698691},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}