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Title: Materials Data on FeGeS3 by Materials Project

Abstract

FeGeS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent GeS4 tetrahedra and edges with five FeS6 octahedra. There are two shorter (2.27 Å) and four longer (2.29 Å) Fe–S bond lengths. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with eight equivalent GeS4 tetrahedra and edges with three equivalent FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.25–2.31 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with seven FeS6 octahedra and corners with two equivalent GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Ge–S bond distances ranging from 2.30–2.43 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Fe2+ and one Ge4+ atom to form a mixture of edge and corner-sharing SFe3Ge tetrahedra. In the second S2- site, S2- is bonded in a trigonal planar geometry to one Fe2+ and two equivalentmore » Ge4+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Fe2+ and one Ge4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1096837
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; FeGeS3; Fe-Ge-S
OSTI Identifier:
1680712
DOI:
https://doi.org/10.17188/1680712

Citation Formats

The Materials Project. Materials Data on FeGeS3 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1680712.
The Materials Project. Materials Data on FeGeS3 by Materials Project. United States. doi:https://doi.org/10.17188/1680712
The Materials Project. 2018. "Materials Data on FeGeS3 by Materials Project". United States. doi:https://doi.org/10.17188/1680712. https://www.osti.gov/servlets/purl/1680712. Pub date:Thu May 10 00:00:00 EDT 2018
@article{osti_1680712,
title = {Materials Data on FeGeS3 by Materials Project},
author = {The Materials Project},
abstractNote = {FeGeS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent GeS4 tetrahedra and edges with five FeS6 octahedra. There are two shorter (2.27 Å) and four longer (2.29 Å) Fe–S bond lengths. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with eight equivalent GeS4 tetrahedra and edges with three equivalent FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.25–2.31 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with seven FeS6 octahedra and corners with two equivalent GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Ge–S bond distances ranging from 2.30–2.43 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Fe2+ and one Ge4+ atom to form a mixture of edge and corner-sharing SFe3Ge tetrahedra. In the second S2- site, S2- is bonded in a trigonal planar geometry to one Fe2+ and two equivalent Ge4+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Fe2+ and one Ge4+ atom.},
doi = {10.17188/1680712},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {5}
}