U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs2NaFeF6 by Materials Project
Abstract
Cs2NaFeF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent FeF6 octahedra. All Cs–F bond lengths are 3.15 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent FeF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.45 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–F bond lengths are 1.98 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Fe3+ atom.
- Publication Date:
- Other Number(s):
- mp-556320
- 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; Cs-F-Fe-Na; Cs2NaFeF6; crystal structure
- OSTI Identifier:
- 1269286
- DOI:
- https://doi.org/10.17188/1269286
Citation Formats
Materials Data on Cs2NaFeF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269286.
Materials Data on Cs2NaFeF6 by Materials Project. United States. doi:https://doi.org/10.17188/1269286
2020.
"Materials Data on Cs2NaFeF6 by Materials Project". United States. doi:https://doi.org/10.17188/1269286. https://www.osti.gov/servlets/purl/1269286. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1269286,
title = {Materials Data on Cs2NaFeF6 by Materials Project},
abstractNote = {Cs2NaFeF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent FeF6 octahedra. All Cs–F bond lengths are 3.15 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent FeF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.45 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–F bond lengths are 1.98 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Fe3+ atom.},
doi = {10.17188/1269286},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}