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Title: Materials Data on KLiYbF5 by Materials Project

Abstract

LiKYbF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.68–2.99 Å. Li1+ is bonded to five F1- atoms to form distorted corner-sharing LiF5 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–2.74 Å. Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.26–2.40 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Li1+, and one Yb3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and two equivalent Yb3+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Yb3+, and one F1- atom. The F–F bond length is 2.01 Å. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Li1+, and two equivalent Yb3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry tomore » two equivalent K1+, one Li1+, and one Yb3+ atom.« less

Publication Date:
Other Number(s):
mp-1211625
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; KLiYbF5; F-K-Li-Yb
OSTI Identifier:
1678025
DOI:
https://doi.org/10.17188/1678025

Citation Formats

The Materials Project. Materials Data on KLiYbF5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1678025.
The Materials Project. Materials Data on KLiYbF5 by Materials Project. United States. doi:https://doi.org/10.17188/1678025
The Materials Project. 2019. "Materials Data on KLiYbF5 by Materials Project". United States. doi:https://doi.org/10.17188/1678025. https://www.osti.gov/servlets/purl/1678025. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1678025,
title = {Materials Data on KLiYbF5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiKYbF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.68–2.99 Å. Li1+ is bonded to five F1- atoms to form distorted corner-sharing LiF5 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–2.74 Å. Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.26–2.40 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Li1+, and one Yb3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and two equivalent Yb3+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Yb3+, and one F1- atom. The F–F bond length is 2.01 Å. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Li1+, and two equivalent Yb3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Li1+, and one Yb3+ atom.},
doi = {10.17188/1678025},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}