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Title: Materials Data on Mg(FeS2)4 by Materials Project

Abstract

Mg(FeS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S+1.50- atoms to form MgS6 octahedra that share corners with six equivalent FeS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Mg–S bond lengths are 2.51 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six equivalent S+1.50- atoms to form FeS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Fe–S bond lengths are 2.28 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six S+1.50- atoms to form FeS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six FeS6 octahedra. All Fe–S bond lengths are 2.30 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe+2.50+ atoms. In the second S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.50+ atoms.

Authors:
Publication Date:
Other Number(s):
mvc-66
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; Mg(FeS2)4; Fe-Mg-S
OSTI Identifier:
1322145
DOI:
https://doi.org/10.17188/1322145

Citation Formats

The Materials Project. Materials Data on Mg(FeS2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1322145.
The Materials Project. Materials Data on Mg(FeS2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1322145
The Materials Project. 2020. "Materials Data on Mg(FeS2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1322145. https://www.osti.gov/servlets/purl/1322145. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1322145,
title = {Materials Data on Mg(FeS2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg(FeS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S+1.50- atoms to form MgS6 octahedra that share corners with six equivalent FeS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Mg–S bond lengths are 2.51 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six equivalent S+1.50- atoms to form FeS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Fe–S bond lengths are 2.28 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six S+1.50- atoms to form FeS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six FeS6 octahedra. All Fe–S bond lengths are 2.30 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe+2.50+ atoms. In the second S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.50+ atoms.},
doi = {10.17188/1322145},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}