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Title: Materials Data on FeCoS4 by Materials Project

Abstract

FeCoS4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six S+1.75- atoms to form FeS6 octahedra that share corners with four equivalent FeS6 octahedra and corners with eight equivalent CoS6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Fe–S bond distances ranging from 2.25–2.27 Å. Co4+ is bonded to six S+1.75- atoms to form CoS6 octahedra that share corners with four equivalent CoS6 octahedra and corners with eight equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are two shorter (2.29 Å) and four longer (2.30 Å) Co–S bond lengths. There are two inequivalent S+1.75- sites. In the first S+1.75- site, S+1.75- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and one Co4+ atom. In the second S+1.75- site, S+1.75- is bonded in a 4-coordinate geometry to one Fe3+, two equivalent Co4+, and one S+1.75- atom. The S–S bond length is 2.16 Å.

Publication Date:
Other Number(s):
mp-1225004
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; FeCoS4; Co-Fe-S
OSTI Identifier:
1656098
DOI:
https://doi.org/10.17188/1656098

Citation Formats

The Materials Project. Materials Data on FeCoS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656098.
The Materials Project. Materials Data on FeCoS4 by Materials Project. United States. doi:https://doi.org/10.17188/1656098
The Materials Project. 2020. "Materials Data on FeCoS4 by Materials Project". United States. doi:https://doi.org/10.17188/1656098. https://www.osti.gov/servlets/purl/1656098. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1656098,
title = {Materials Data on FeCoS4 by Materials Project},
author = {The Materials Project},
abstractNote = {FeCoS4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six S+1.75- atoms to form FeS6 octahedra that share corners with four equivalent FeS6 octahedra and corners with eight equivalent CoS6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Fe–S bond distances ranging from 2.25–2.27 Å. Co4+ is bonded to six S+1.75- atoms to form CoS6 octahedra that share corners with four equivalent CoS6 octahedra and corners with eight equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are two shorter (2.29 Å) and four longer (2.30 Å) Co–S bond lengths. There are two inequivalent S+1.75- sites. In the first S+1.75- site, S+1.75- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and one Co4+ atom. In the second S+1.75- site, S+1.75- is bonded in a 4-coordinate geometry to one Fe3+, two equivalent Co4+, and one S+1.75- atom. The S–S bond length is 2.16 Å.},
doi = {10.17188/1656098},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}