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Title: Materials Data on KRb2YF6 by Materials Project

Abstract

Rb2KYF6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.83–3.37 Å. K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent YF6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of K–F bond distances ranging from 2.65–2.69 Å. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are four shorter (2.20 Å) and two longer (2.21 Å) Y–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Rb1+, one K1+, and one Y3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Rb1+, one K1+, and one Y3+ atom. In the third F1- site, F1- is bonded to two equivalent Rb1+, one K1+, and one Y3+ atom to form distorted corner-sharing FKRb2Y tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-7012
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; KRb2YF6; F-K-Rb-Y
OSTI Identifier:
1285579
DOI:
https://doi.org/10.17188/1285579

Citation Formats

The Materials Project. Materials Data on KRb2YF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285579.
The Materials Project. Materials Data on KRb2YF6 by Materials Project. United States. doi:https://doi.org/10.17188/1285579
The Materials Project. 2020. "Materials Data on KRb2YF6 by Materials Project". United States. doi:https://doi.org/10.17188/1285579. https://www.osti.gov/servlets/purl/1285579. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1285579,
title = {Materials Data on KRb2YF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2KYF6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.83–3.37 Å. K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent YF6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of K–F bond distances ranging from 2.65–2.69 Å. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are four shorter (2.20 Å) and two longer (2.21 Å) Y–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Rb1+, one K1+, and one Y3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Rb1+, one K1+, and one Y3+ atom. In the third F1- site, F1- is bonded to two equivalent Rb1+, one K1+, and one Y3+ atom to form distorted corner-sharing FKRb2Y tetrahedra.},
doi = {10.17188/1285579},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}