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Title: Materials Data on FeS by Materials Project

Abstract

FeS is Modderite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the third Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–66°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the fourth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In themore » fifth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the sixth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the seventh Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the eighth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the ninth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.29–2.81 Å. In the tenth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the eleventh Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the twelfth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–66°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-2779
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; FeS; Fe-S
OSTI Identifier:
1201968
DOI:
https://doi.org/10.17188/1201968

Citation Formats

The Materials Project. Materials Data on FeS by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201968.
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The Materials Project. Materials Data on FeS by Materials Project. United States. doi:https://doi.org/10.17188/1201968
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The Materials Project. 2020. "Materials Data on FeS by Materials Project". United States. doi:https://doi.org/10.17188/1201968. https://www.osti.gov/servlets/purl/1201968. Pub date:Wed Jul 15 00:00:00 EDT 2020
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@article{osti_1201968,
title = {Materials Data on FeS by Materials Project},
author = {The Materials Project},
abstractNote = {FeS is Modderite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the third Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–66°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the fourth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the fifth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the sixth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the seventh Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the eighth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the ninth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.29–2.81 Å. In the tenth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the eleventh Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the twelfth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–66°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms.},
doi = {10.17188/1201968},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1201968
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