U.S. Department of EnergyOffice of Scientific and Technical Information
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.
- Publication Date:
- Other Number(s):
- mp-1111079
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; F-K-Sc; K3ScF6
- OSTI Identifier:
- 1738316
- DOI:
- https://doi.org/10.17188/1738316
Citation Formats
Materials Data on K3ScF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1738316.
Materials Data on K3ScF6 by Materials Project. United States. doi:https://doi.org/10.17188/1738316
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:Tue Apr 28 20:00:00 EDT 2020
@article{osti_1738316,
title = {Materials Data on K3ScF6 by 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}
}