U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe3S4 by Materials Project
Abstract
Fe3S4 is Calaverite-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Fe3S4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six S2- atoms to form distorted edge-sharing FeS6 pentagonal pyramids. All Fe–S bond lengths are 2.37 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.18 Å) and three longer (2.57 Å) Fe–S bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.16 Å) and three longer (2.58 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.67+ atoms. In the second S2- site, S2- is bonded to six Fe+2.67+ atoms to form a mixture of distorted edge, corner, and face-sharing SFe6 octahedra. The corner-sharing octahedral tilt angles are 44°. In the third S2- site, S2- is bonded to six Fe+2.67+ atoms to form a mixture of distorted edge, corner, and face-sharing SFe6 octahedra.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-10188
- 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:
- 1186715
- DOI:
- https://doi.org/10.17188/1186715
Citation Formats
The Materials Project. Materials Data on Fe3S4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1186715.
The Materials Project. Materials Data on Fe3S4 by Materials Project. United States. doi:https://doi.org/10.17188/1186715
The Materials Project. 2020.
"Materials Data on Fe3S4 by Materials Project". United States. doi:https://doi.org/10.17188/1186715. https://www.osti.gov/servlets/purl/1186715. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1186715,
title = {Materials Data on Fe3S4 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3S4 is Calaverite-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Fe3S4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six S2- atoms to form distorted edge-sharing FeS6 pentagonal pyramids. All Fe–S bond lengths are 2.37 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.18 Å) and three longer (2.57 Å) Fe–S bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.16 Å) and three longer (2.58 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.67+ atoms. In the second S2- site, S2- is bonded to six Fe+2.67+ atoms to form a mixture of distorted edge, corner, and face-sharing SFe6 octahedra. The corner-sharing octahedral tilt angles are 44°. In the third S2- site, S2- is bonded to six Fe+2.67+ atoms to form a mixture of distorted edge, corner, and face-sharing SFe6 octahedra. The corner-sharing octahedral tilt angles are 44°. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.67+ atoms.},
doi = {10.17188/1186715},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}