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Title: Materials Data on Fe(CuS)2 by Materials Project

Abstract

Fe(CuS)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six FeS4 tetrahedra, corners with ten CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.35 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six FeS4 tetrahedra, corners with ten CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.36 Å) Fe–S bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with six CuS4 tetrahedra, edges with three FeS4 tetrahedra, and edges with three CuS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.43 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six FeS4 tetrahedra, corners with six CuS4 tetrahedra,more » and edges with three CuS4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.41 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 four equivalent FeS4 tetrahedra, corners with six CuS4 tetrahedra, edges with three FeS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.35–2.42 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six FeS4 tetrahedra, corners with six CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.41 Å) Cu–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Fe2+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Fe2+ and four Cu1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Fe2+ and four Cu1+ atoms. In the fourth S2- site, S2- is bonded in a body-centered cubic geometry to four Fe2+ and four Cu1+ atoms. In the fifth S2- site, S2- is bonded in a tetrahedral geometry to four Cu1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-672709
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; Fe(CuS)2; Cu-Fe-S
OSTI Identifier:
1281912
DOI:
10.17188/1281912

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Fe(CuS)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281912.
Persson, Kristin, & Project, Materials. Materials Data on Fe(CuS)2 by Materials Project. United States. doi:10.17188/1281912.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Fe(CuS)2 by Materials Project". United States. doi:10.17188/1281912. https://www.osti.gov/servlets/purl/1281912. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1281912,
title = {Materials Data on Fe(CuS)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Fe(CuS)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six FeS4 tetrahedra, corners with ten CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.35 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six FeS4 tetrahedra, corners with ten CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.36 Å) Fe–S bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with six CuS4 tetrahedra, edges with three FeS4 tetrahedra, and edges with three CuS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.43 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six FeS4 tetrahedra, corners with six CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.41 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 four equivalent FeS4 tetrahedra, corners with six CuS4 tetrahedra, edges with three FeS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.35–2.42 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six FeS4 tetrahedra, corners with six CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.41 Å) Cu–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Fe2+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Fe2+ and four Cu1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Fe2+ and four Cu1+ atoms. In the fourth S2- site, S2- is bonded in a body-centered cubic geometry to four Fe2+ and four Cu1+ atoms. In the fifth S2- site, S2- is bonded in a tetrahedral geometry to four Cu1+ atoms.},
doi = {10.17188/1281912},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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