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Title: Materials Data on FeCuS2 by Materials Project

Abstract

CuFeS2 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, corners with four equivalent CuS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.20 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and edges with two equivalent FeS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe3+ and two equivalent Cu1+ atoms.

Publication Date:
Other Number(s):
mp-1224949
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:
1662732
DOI:
https://doi.org/10.17188/1662732

Citation Formats

The Materials Project. Materials Data on FeCuS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662732.
The Materials Project. Materials Data on FeCuS2 by Materials Project. United States. doi:https://doi.org/10.17188/1662732
The Materials Project. 2020. "Materials Data on FeCuS2 by Materials Project". United States. doi:https://doi.org/10.17188/1662732. https://www.osti.gov/servlets/purl/1662732. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1662732,
title = {Materials Data on FeCuS2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuFeS2 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, corners with four equivalent CuS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.20 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and edges with two equivalent FeS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe3+ and two equivalent Cu1+ atoms.},
doi = {10.17188/1662732},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}