DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on FeCu2SiS4 by Materials Project

Abstract

FeCu2SiS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.34 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are one shorter (2.16 Å) and three longer (2.17 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SFeCu2Si tetrahedra. In the second S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SFeCu2Si tetrahedra. In the third S2- site, S2- is bonded to onemore » Fe2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SFeCu2Si tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1188558
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; FeCu2SiS4; Cu-Fe-S-Si
OSTI Identifier:
1689787
DOI:
https://doi.org/10.17188/1689787

Citation Formats

The Materials Project. Materials Data on FeCu2SiS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1689787.
The Materials Project. Materials Data on FeCu2SiS4 by Materials Project. United States. doi:https://doi.org/10.17188/1689787
The Materials Project. 2020. "Materials Data on FeCu2SiS4 by Materials Project". United States. doi:https://doi.org/10.17188/1689787. https://www.osti.gov/servlets/purl/1689787. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1689787,
title = {Materials Data on FeCu2SiS4 by Materials Project},
author = {The Materials Project},
abstractNote = {FeCu2SiS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.34 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are one shorter (2.16 Å) and three longer (2.17 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SFeCu2Si tetrahedra. In the second S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SFeCu2Si tetrahedra. In the third S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SFeCu2Si tetrahedra.},
doi = {10.17188/1689787},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}