Materials Data on Fe3S4 by Materials Project
Abstract
Fe3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four equivalent S2- atoms to form corner-sharing FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–S bond lengths are 2.14 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent FeS6 octahedra. All Fe–S bond lengths are 2.34 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-21515
- 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; Fe3S4; Fe-S
- OSTI Identifier:
- 1196965
- DOI:
- https://doi.org/10.17188/1196965
Citation Formats
The Materials Project. Materials Data on Fe3S4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1196965.
The Materials Project. Materials Data on Fe3S4 by Materials Project. United States. doi:https://doi.org/10.17188/1196965
The Materials Project. 2020.
"Materials Data on Fe3S4 by Materials Project". United States. doi:https://doi.org/10.17188/1196965. https://www.osti.gov/servlets/purl/1196965. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1196965,
title = {Materials Data on Fe3S4 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four equivalent S2- atoms to form corner-sharing FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–S bond lengths are 2.14 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent FeS6 octahedra. All Fe–S bond lengths are 2.34 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms.},
doi = {10.17188/1196965},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}
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