Materials Data on Fe3S4 by Materials Project
Abstract
Fe3S4 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Fe3S4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.25 Å) and three longer (2.38 Å) Fe–S bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Fe–S bond lengths are 2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.67+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.67+ atoms.
- Authors:
- Publication Date:
- 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)
- Contributing Org.:
- MIT; UC Berkeley; Duke; U Louvain
- OSTI Identifier:
- 1286596
- Report Number(s):
- mp-7096
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Resource Type:
- Data
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; Fe3S4; Fe-S
Citation Formats
The Materials Project. Materials Data on Fe3S4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1286596.
The Materials Project. Materials Data on Fe3S4 by Materials Project. United States. https://doi.org/10.17188/1286596
The Materials Project. 2020.
"Materials Data on Fe3S4 by Materials Project". United States. https://doi.org/10.17188/1286596. https://www.osti.gov/servlets/purl/1286596.
@article{osti_1286596,
title = {Materials Data on Fe3S4 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3S4 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Fe3S4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.25 Å) and three longer (2.38 Å) Fe–S bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Fe–S bond lengths are 2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.67+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.67+ atoms.},
doi = {10.17188/1286596},
url = {https://www.osti.gov/biblio/1286596},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jul 20 00:00:00 EDT 2020},
month = {Mon Jul 20 00:00:00 EDT 2020}
}