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Title: Materials Data on FeCuS2 by Materials Project

Abstract

CuFeS2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.25 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with eight equivalent FeS4 tetrahedra. All Cu–S bond lengths are 2.28 Å. S2- is bonded to two equivalent Fe3+ and two equivalent Cu1+ atoms to form corner-sharing SFe2Cu2 tetrahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-640073
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; FeCuS2; Cu-Fe-S
OSTI Identifier:
1279897
DOI:
10.17188/1279897

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on FeCuS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279897.
Persson, Kristin, & Project, Materials. Materials Data on FeCuS2 by Materials Project. United States. doi:10.17188/1279897.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on FeCuS2 by Materials Project". United States. doi:10.17188/1279897. https://www.osti.gov/servlets/purl/1279897. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1279897,
title = {Materials Data on FeCuS2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuFeS2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.25 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with eight equivalent FeS4 tetrahedra. All Cu–S bond lengths are 2.28 Å. S2- is bonded to two equivalent Fe3+ and two equivalent Cu1+ atoms to form corner-sharing SFe2Cu2 tetrahedra.},
doi = {10.17188/1279897},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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