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Title: Materials Data on KRb2ScF6 by Materials Project

Abstract

Rb2KScF6 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 2.86–3.21 Å. K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are four shorter (2.62 Å) and two longer (2.65 Å) K–F bond lengths. Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are two shorter (2.04 Å) and four longer (2.05 Å) Sc–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one K1+, and one Sc3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one K1+, and one Sc3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one K1+, and one Sc3+ atom.

Publication Date:
Other Number(s):
mp-6500
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; KRb2ScF6; F-K-Rb-Sc
OSTI Identifier:
1280939
DOI:
https://doi.org/10.17188/1280939

Citation Formats

The Materials Project. Materials Data on KRb2ScF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280939.
The Materials Project. Materials Data on KRb2ScF6 by Materials Project. United States. doi:https://doi.org/10.17188/1280939
The Materials Project. 2020. "Materials Data on KRb2ScF6 by Materials Project". United States. doi:https://doi.org/10.17188/1280939. https://www.osti.gov/servlets/purl/1280939. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1280939,
title = {Materials Data on KRb2ScF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2KScF6 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 2.86–3.21 Å. K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are four shorter (2.62 Å) and two longer (2.65 Å) K–F bond lengths. Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are two shorter (2.04 Å) and four longer (2.05 Å) Sc–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one K1+, and one Sc3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one K1+, and one Sc3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one K1+, and one Sc3+ atom.},
doi = {10.17188/1280939},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}