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Title: Materials Data on Ga2Fe2S5 by Materials Project

Abstract

Fe2Ga2S5 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Fe2Ga2S5 sheets oriented in the (0, 0, 1) direction. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent FeS6 octahedra, corners with three equivalent GaS4 tetrahedra, and edges with nine equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.46 Å) and three longer (2.53 Å) Fe–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.23 Å) and three longer (2.34 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to three equivalent Fe2+ and one Ga3+ atom to form distorted SGaFe3 trigonal pyramids that share corners with three equivalent SFe6 octahedra, corners with six equivalent SGaFe3 trigonal pyramids, and edges with three equivalent SFe6 octahedra.more » The corner-sharing octahedral tilt angles are 2°. In the third S2- site, S2- is bonded to six equivalent Fe2+ atoms to form SFe6 octahedra that share corners with six equivalent SGaFe3 trigonal pyramids, edges with six equivalent SFe6 octahedra, and edges with six equivalent SGaFe3 trigonal pyramids.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1277649
Report Number(s):
mp-608823
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Ga2Fe2S5; Fe-Ga-S

Citation Formats

The Materials Project. Materials Data on Ga2Fe2S5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277649.
The Materials Project. Materials Data on Ga2Fe2S5 by Materials Project. United States. https://doi.org/10.17188/1277649
The Materials Project. 2020. "Materials Data on Ga2Fe2S5 by Materials Project". United States. https://doi.org/10.17188/1277649. https://www.osti.gov/servlets/purl/1277649.
@article{osti_1277649,
title = {Materials Data on Ga2Fe2S5 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2Ga2S5 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Fe2Ga2S5 sheets oriented in the (0, 0, 1) direction. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent FeS6 octahedra, corners with three equivalent GaS4 tetrahedra, and edges with nine equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.46 Å) and three longer (2.53 Å) Fe–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.23 Å) and three longer (2.34 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to three equivalent Fe2+ and one Ga3+ atom to form distorted SGaFe3 trigonal pyramids that share corners with three equivalent SFe6 octahedra, corners with six equivalent SGaFe3 trigonal pyramids, and edges with three equivalent SFe6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third S2- site, S2- is bonded to six equivalent Fe2+ atoms to form SFe6 octahedra that share corners with six equivalent SGaFe3 trigonal pyramids, edges with six equivalent SFe6 octahedra, and edges with six equivalent SGaFe3 trigonal pyramids.},
doi = {10.17188/1277649},
url = {https://www.osti.gov/biblio/1277649}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}