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Title: Materials Data on FeCu3S8 by Materials Project

Abstract

FeCu3S8 is Pyrite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent S1- atoms to form FeS6 octahedra that share corners with twelve equivalent CuS6 octahedra and corners with six equivalent SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. All Fe–S bond lengths are 2.30 Å. Cu+1.67+ is bonded to six S1- atoms to form CuS6 octahedra that share corners with four equivalent FeS6 octahedra, corners with eight equivalent CuS6 octahedra, and corners with six SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Cu–S bond distances ranging from 2.40–2.47 Å. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded to one Fe3+, two equivalent Cu+1.67+, and one S1- atom to form distorted SFeCu2S tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two equivalent CuS6 octahedra, and corners with fifteen SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 69–80°. The S–S bond length is 2.09 Å. In the second S1- site, S1- is bonded to three equivalent Cu+1.67+ and one S1- atom to form distorted SCu3S tetrahedra that share corners with three equivalentmore » CuS6 octahedra and corners with fifteen SFeCu2S tetrahedra. The corner-sharing octahedral tilt angles are 74°. The S–S bond length is 2.02 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1224980
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; FeCu3S8; Cu-Fe-S
OSTI Identifier:
1683582
DOI:
https://doi.org/10.17188/1683582

Citation Formats

The Materials Project. Materials Data on FeCu3S8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1683582.
The Materials Project. Materials Data on FeCu3S8 by Materials Project. United States. doi:https://doi.org/10.17188/1683582
The Materials Project. 2020. "Materials Data on FeCu3S8 by Materials Project". United States. doi:https://doi.org/10.17188/1683582. https://www.osti.gov/servlets/purl/1683582. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1683582,
title = {Materials Data on FeCu3S8 by Materials Project},
author = {The Materials Project},
abstractNote = {FeCu3S8 is Pyrite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent S1- atoms to form FeS6 octahedra that share corners with twelve equivalent CuS6 octahedra and corners with six equivalent SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. All Fe–S bond lengths are 2.30 Å. Cu+1.67+ is bonded to six S1- atoms to form CuS6 octahedra that share corners with four equivalent FeS6 octahedra, corners with eight equivalent CuS6 octahedra, and corners with six SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Cu–S bond distances ranging from 2.40–2.47 Å. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded to one Fe3+, two equivalent Cu+1.67+, and one S1- atom to form distorted SFeCu2S tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two equivalent CuS6 octahedra, and corners with fifteen SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 69–80°. The S–S bond length is 2.09 Å. In the second S1- site, S1- is bonded to three equivalent Cu+1.67+ and one S1- atom to form distorted SCu3S tetrahedra that share corners with three equivalent CuS6 octahedra and corners with fifteen SFeCu2S tetrahedra. The corner-sharing octahedral tilt angles are 74°. The S–S bond length is 2.02 Å.},
doi = {10.17188/1683582},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}