U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe3O4 by Materials Project
Abstract
Fe3O4 is Spinel-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are seven inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is one shorter (1.90 Å) and three longer (1.94 Å) Fe–O bond length. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.09 Å) and four longer (2.15 Å) Fe–O bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.06 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.07 Å) and four longer (2.16 Å) Fe–O bond lengths. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra thatmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-715811
- 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; Fe3O4; Fe-O
- OSTI Identifier:
- 1287074
- DOI:
- https://doi.org/10.17188/1287074
Citation Formats
The Materials Project. Materials Data on Fe3O4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1287074.
The Materials Project. Materials Data on Fe3O4 by Materials Project. United States. doi:https://doi.org/10.17188/1287074
The Materials Project. 2020.
"Materials Data on Fe3O4 by Materials Project". United States. doi:https://doi.org/10.17188/1287074. https://www.osti.gov/servlets/purl/1287074. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1287074,
title = {Materials Data on Fe3O4 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3O4 is Spinel-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are seven inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is one shorter (1.90 Å) and three longer (1.94 Å) Fe–O bond length. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.09 Å) and four longer (2.15 Å) Fe–O bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.06 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.07 Å) and four longer (2.16 Å) Fe–O bond lengths. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.05 Å) and two longer (2.07 Å) Fe–O bond lengths. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.13 Å. In the seventh Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is three shorter (1.92 Å) and one longer (1.96 Å) Fe–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms.},
doi = {10.17188/1287074},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jun 05 00:00:00 EDT 2020},
month = {Fri Jun 05 00:00:00 EDT 2020}
}