Materials Data on Fe3S4 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1186715
- Report Number(s):
- mp-10188
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Fe3S4 by Materials Project
Materials Data on Fe3S4 by Materials Project