U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs4KLiFe2F12 by Materials Project
Abstract
Cs4KLiFe2F12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent LiF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent KF6 octahedra, and faces with four equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Cs–F bond distances ranging from 3.19–3.46 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent FeF6 octahedra, faces with seven CsF12 cuboctahedra, a faceface with one KF6 octahedra, faces with three equivalent LiF6 octahedra, and faces with three equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Cs–F bond distances ranging from 3.26–3.40 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent FeF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All K–F bond lengths are 2.60 Å. Li1+ ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-561000
- 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; Cs4KLiFe2F12; Cs-F-Fe-K-Li
- OSTI Identifier:
- 1271765
- DOI:
- https://doi.org/10.17188/1271765
Citation Formats
The Materials Project. Materials Data on Cs4KLiFe2F12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1271765.
The Materials Project. Materials Data on Cs4KLiFe2F12 by Materials Project. United States. doi:https://doi.org/10.17188/1271765
The Materials Project. 2020.
"Materials Data on Cs4KLiFe2F12 by Materials Project". United States. doi:https://doi.org/10.17188/1271765. https://www.osti.gov/servlets/purl/1271765. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1271765,
title = {Materials Data on Cs4KLiFe2F12 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs4KLiFe2F12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent LiF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent KF6 octahedra, and faces with four equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Cs–F bond distances ranging from 3.19–3.46 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent FeF6 octahedra, faces with seven CsF12 cuboctahedra, a faceface with one KF6 octahedra, faces with three equivalent LiF6 octahedra, and faces with three equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Cs–F bond distances ranging from 3.26–3.40 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent FeF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All K–F bond lengths are 2.60 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent FeF6 octahedra. All Li–F bond lengths are 2.07 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent KF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.95 Å) and three longer (2.00 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+, one K1+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+, one Li1+, and one Fe3+ atom.},
doi = {10.17188/1271765},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 17 00:00:00 EDT 2020},
month = {Fri Jul 17 00:00:00 EDT 2020}
}