U.S. Department of EnergyOffice of Scientific and Technical Information
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}
}