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Title: Materials Data on KLiYF5 by Materials Project

Abstract

LiKYF5 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 2.66–3.17 Å. Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.64 Å. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.23–2.36 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Li1+, and one Y3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Li1+, and two equivalent Y3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent K1+, one Li1+, and two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Li1+, and one Y3+ atom.

Publication Date:
Other Number(s):
mp-556237
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; KLiYF5; F-K-Li-Y
OSTI Identifier:
1269245
DOI:
10.17188/1269245

Citation Formats

The Materials Project. Materials Data on KLiYF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269245.
The Materials Project. Materials Data on KLiYF5 by Materials Project. United States. doi:10.17188/1269245.
The Materials Project. 2020. "Materials Data on KLiYF5 by Materials Project". United States. doi:10.17188/1269245. https://www.osti.gov/servlets/purl/1269245. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1269245,
title = {Materials Data on KLiYF5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiKYF5 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 2.66–3.17 Å. Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.64 Å. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.23–2.36 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Li1+, and one Y3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Li1+, and two equivalent Y3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent K1+, one Li1+, and two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Li1+, and one Y3+ atom.},
doi = {10.17188/1269245},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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