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Title: Materials Data on K3YbF6 by Materials Project

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:
Publication Date:
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

Citation Formats

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