Materials Data on Fe7Se8 by Materials Project
Abstract
Fe7Se8 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are five inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–Se bond distances ranging from 2.49–2.60 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Fe–Se bond distances ranging from 2.43–2.58 Å. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Fe–Se bond distances ranging from 2.44–2.61 Å. In the fourth Fe+2.29+ site, Fe+2.29+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Fe–Se bond distances ranging from 2.36–2.54 Å. In the fifth Fe+2.29+ site, Fe+2.29+ is bonded to sixmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-540702
- 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; Fe7Se8; Fe-Se
- OSTI Identifier:
- 1264735
- DOI:
- https://doi.org/10.17188/1264735
Citation Formats
The Materials Project. Materials Data on Fe7Se8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264735.
The Materials Project. Materials Data on Fe7Se8 by Materials Project. United States. doi:https://doi.org/10.17188/1264735
The Materials Project. 2020.
"Materials Data on Fe7Se8 by Materials Project". United States. doi:https://doi.org/10.17188/1264735. https://www.osti.gov/servlets/purl/1264735. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1264735,
title = {Materials Data on Fe7Se8 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe7Se8 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are five inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–Se bond distances ranging from 2.49–2.60 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Fe–Se bond distances ranging from 2.43–2.58 Å. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Fe–Se bond distances ranging from 2.44–2.61 Å. In the fourth Fe+2.29+ site, Fe+2.29+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Fe–Se bond distances ranging from 2.36–2.54 Å. In the fifth Fe+2.29+ site, Fe+2.29+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Fe–Se bond distances ranging from 2.42–2.54 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms.},
doi = {10.17188/1264735},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}