U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe7S8 by Materials Project
Abstract
Fe7S8 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are seven inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Fe–S bond distances ranging from 2.23–2.39 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Fe–S bond distances ranging from 2.19–2.43 Å. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Fe–S bond distances ranging from 2.19–2.45 Å. In the fourth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Fe–S bond distances ranging from 2.18–2.60 Å. In the fifth Fe+2.29+ site, Fe+2.29+ is bonded tomore »
- Publication Date:
- Other Number(s):
- mp-21688
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Fe-S; Fe7S8; crystal structure
- OSTI Identifier:
- 1197116
- DOI:
- https://doi.org/10.17188/1197116
Citation Formats
Materials Data on Fe7S8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1197116.
Materials Data on Fe7S8 by Materials Project. United States. doi:https://doi.org/10.17188/1197116
2020.
"Materials Data on Fe7S8 by Materials Project". United States. doi:https://doi.org/10.17188/1197116. https://www.osti.gov/servlets/purl/1197116. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1197116,
title = {Materials Data on Fe7S8 by Materials Project},
abstractNote = {Fe7S8 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are seven inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Fe–S bond distances ranging from 2.23–2.39 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Fe–S bond distances ranging from 2.19–2.43 Å. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Fe–S bond distances ranging from 2.19–2.45 Å. In the fourth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Fe–S bond distances ranging from 2.18–2.60 Å. In the fifth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Fe–S bond distances ranging from 2.28–2.46 Å. In the sixth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Fe–S bond distances ranging from 2.23–2.80 Å. In the seventh Fe+2.29+ site, Fe+2.29+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Fe–S bond distances ranging from 2.20–2.86 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the fifth S2- site, S2- is bonded to five Fe+2.29+ atoms to form a mixture of distorted edge and corner-sharing SFe5 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a distorted pentagonal planar geometry to five Fe+2.29+ atoms. In the seventh S2- site, S2- is bonded to five Fe+2.29+ atoms to form a mixture of distorted edge and corner-sharing SFe5 trigonal bipyramids. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to six Fe+2.29+ atoms.},
doi = {10.17188/1197116},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}