U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaFe2O3 by Materials Project
Abstract
NaFe2O3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Na–O bond lengths are 2.42 Å. Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent FeO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are three shorter (2.05 Å) and three longer (2.22 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Fe+2.50+ atoms to form a mixture of corner and edge-sharing ONa3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to six equivalent Fe+2.50+ atoms to form a mixture of corner and edge-sharing OFe6 octahedra. The corner-sharing octahedral tilt angles are 7°.
- Publication Date:
- Other Number(s):
- mp-18728
- 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; Fe-Na-O; NaFe2O3; crystal structure
- OSTI Identifier:
- 1193408
- DOI:
- https://doi.org/10.17188/1193408
Citation Formats
Materials Data on NaFe2O3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1193408.
Materials Data on NaFe2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1193408
2020.
"Materials Data on NaFe2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1193408. https://www.osti.gov/servlets/purl/1193408. Pub date:Fri Jul 17 04:00:00 UTC 2020
@article{osti_1193408,
title = {Materials Data on NaFe2O3 by Materials Project},
abstractNote = {NaFe2O3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Na–O bond lengths are 2.42 Å. Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent FeO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are three shorter (2.05 Å) and three longer (2.22 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Fe+2.50+ atoms to form a mixture of corner and edge-sharing ONa3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to six equivalent Fe+2.50+ atoms to form a mixture of corner and edge-sharing OFe6 octahedra. The corner-sharing octahedral tilt angles are 7°.},
doi = {10.17188/1193408},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}