U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe3O4 by Materials Project
Abstract
Fe3O4 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Fe3O4 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.79 Å) and two longer (2.07 Å) Fe–O bond length. In the second Fe+2.67+ site, Fe+2.67+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.91–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Fe+2.67+ and one O2- atom. The O–O bond length is 1.51 Å. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Fe+2.67+ atoms.
- Publication Date:
- Other Number(s):
- mp-1104628
- 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-O; Fe3O4; crystal structure
- OSTI Identifier:
- 1700702
- DOI:
- https://doi.org/10.17188/1700702
Citation Formats
Materials Data on Fe3O4 by Materials Project. United States: N. p., 2018.
Web. doi:10.17188/1700702.
Materials Data on Fe3O4 by Materials Project. United States. doi:https://doi.org/10.17188/1700702
2018.
"Materials Data on Fe3O4 by Materials Project". United States. doi:https://doi.org/10.17188/1700702. https://www.osti.gov/servlets/purl/1700702. Pub date:Wed Jul 18 04:00:00 UTC 2018
@article{osti_1700702,
title = {Materials Data on Fe3O4 by Materials Project},
abstractNote = {Fe3O4 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Fe3O4 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.79 Å) and two longer (2.07 Å) Fe–O bond length. In the second Fe+2.67+ site, Fe+2.67+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.91–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Fe+2.67+ and one O2- atom. The O–O bond length is 1.51 Å. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Fe+2.67+ atoms.},
doi = {10.17188/1700702},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}