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Title: Materials Data on FeCu5S4 by Materials Project

Abstract

Cu5FeS4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with ten CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.37 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with ten CuS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.38 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with eight CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.55 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with fourteen CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Cu–S bond distances rangingmore » from 2.24–2.48 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with ten CuS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and edges with four CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.39 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with twelve CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.43 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to one Fe3+ and six Cu1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Fe3+ and four Cu1+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three Cu1+ atoms.« less

Publication Date:
Other Number(s):
mp-675830
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; FeCu5S4; Cu-Fe-S
OSTI Identifier:
1282859
DOI:
https://doi.org/10.17188/1282859

Citation Formats

The Materials Project. Materials Data on FeCu5S4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282859.
The Materials Project. Materials Data on FeCu5S4 by Materials Project. United States. doi:https://doi.org/10.17188/1282859
The Materials Project. 2020. "Materials Data on FeCu5S4 by Materials Project". United States. doi:https://doi.org/10.17188/1282859. https://www.osti.gov/servlets/purl/1282859. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1282859,
title = {Materials Data on FeCu5S4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu5FeS4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with ten CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.37 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with ten CuS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.38 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with eight CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.55 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with fourteen CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.24–2.48 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with ten CuS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and edges with four CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.39 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with twelve CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.43 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to one Fe3+ and six Cu1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Fe3+ and four Cu1+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three Cu1+ atoms.},
doi = {10.17188/1282859},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}