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Title: Materials Data on Fe7S8 by Materials Project

Abstract

Fe7S8 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 in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.10–2.31 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–S bond distances ranging from 2.18–2.37 Å. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Fe–S bond distances ranging from 2.19–2.40 Å. In the fourth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Fe–S bond distances ranging from 2.20–2.41 Å. In the fifth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. Themore » corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Fe–S bond distances ranging from 2.24–2.49 Å. There are four 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 5-coordinate geometry to five Fe+2.29+ atoms.« less

Publication Date:
Other Number(s):
mp-556435
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Fe7S8; Fe-S
OSTI Identifier:
1269349
DOI:
https://doi.org/10.17188/1269349

Citation Formats

The Materials Project. Materials Data on Fe7S8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269349.
The Materials Project. Materials Data on Fe7S8 by Materials Project. United States. doi:https://doi.org/10.17188/1269349
The Materials Project. 2020. "Materials Data on Fe7S8 by Materials Project". United States. doi:https://doi.org/10.17188/1269349. https://www.osti.gov/servlets/purl/1269349. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1269349,
title = {Materials Data on Fe7S8 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe7S8 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 in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.10–2.31 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–S bond distances ranging from 2.18–2.37 Å. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Fe–S bond distances ranging from 2.19–2.40 Å. In the fourth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Fe–S bond distances ranging from 2.20–2.41 Å. In the fifth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Fe–S bond distances ranging from 2.24–2.49 Å. There are four 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 5-coordinate geometry to five Fe+2.29+ atoms.},
doi = {10.17188/1269349},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}