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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. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.64–3.12 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.08 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.86–2.04 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form edge-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.84–1.99 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.24–2.36 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging frommore » 2.23–2.35 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Li1+, and one Y3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Li1+, and two Y3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Li1+, and two Y3+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the seventh F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Li1+, and one Y3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Li1+, and one Y3+ atom. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Li1+, and one Y3+ atom.« less

Publication Date:
Other Number(s):
mp-1196153
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:
1685414
DOI:
https://doi.org/10.17188/1685414

Citation Formats

The Materials Project. Materials Data on KLiYF5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685414.
The Materials Project. Materials Data on KLiYF5 by Materials Project. United States. doi:https://doi.org/10.17188/1685414
The Materials Project. 2019. "Materials Data on KLiYF5 by Materials Project". United States. doi:https://doi.org/10.17188/1685414. https://www.osti.gov/servlets/purl/1685414. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1685414,
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. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.64–3.12 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.08 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.86–2.04 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form edge-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.84–1.99 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.24–2.36 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.23–2.35 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Li1+, and one Y3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Li1+, and two Y3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Li1+, and two Y3+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the seventh F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Li1+, and one Y3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Li1+, and one Y3+ atom. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Li1+, and one Y3+ atom.},
doi = {10.17188/1685414},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}