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Title: Materials Data on K3ScF6 by Materials Project

Abstract

K3ScF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent ScF6 octahedra. All K–F bond lengths are 3.22 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.52 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.03 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Sc3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1111079
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; K3ScF6; F-K-Sc
OSTI Identifier:
1738316
DOI:
https://doi.org/10.17188/1738316

Citation Formats

The Materials Project. Materials Data on K3ScF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738316.
The Materials Project. Materials Data on K3ScF6 by Materials Project. United States. doi:https://doi.org/10.17188/1738316
The Materials Project. 2020. "Materials Data on K3ScF6 by Materials Project". United States. doi:https://doi.org/10.17188/1738316. https://www.osti.gov/servlets/purl/1738316. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1738316,
title = {Materials Data on K3ScF6 by Materials Project},
author = {The Materials Project},
abstractNote = {K3ScF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent ScF6 octahedra. All K–F bond lengths are 3.22 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.52 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.03 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Sc3+ atom.},
doi = {10.17188/1738316},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}