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

Abstract

Zn(FeS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. 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 ZnS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Fe–S bond lengths are 2.33 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 ZnS6 octahedra and edges with six FeS6 octahedra. There are four shorter (2.29 Å) and two longer (2.31 Å) Fe–S bond lengths. Zn2+ is bonded to six equivalent S+1.50- atoms to form ZnS6 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 Zn–S bond lengths are 2.47 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 three Fe+2.50+ and one Zn2+ atom. 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.

Publication Date:
Other Number(s):
mvc-12948
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; Zn(FeS2)4; Fe-S-Zn
OSTI Identifier:
1318694
DOI:
https://doi.org/10.17188/1318694

Citation Formats

The Materials Project. Materials Data on Zn(FeS2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318694.
The Materials Project. Materials Data on Zn(FeS2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1318694
The Materials Project. 2020. "Materials Data on Zn(FeS2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1318694. https://www.osti.gov/servlets/purl/1318694. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1318694,
title = {Materials Data on Zn(FeS2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn(FeS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. 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 ZnS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Fe–S bond lengths are 2.33 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 ZnS6 octahedra and edges with six FeS6 octahedra. There are four shorter (2.29 Å) and two longer (2.31 Å) Fe–S bond lengths. Zn2+ is bonded to six equivalent S+1.50- atoms to form ZnS6 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 Zn–S bond lengths are 2.47 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 three Fe+2.50+ and one Zn2+ atom. 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 = {10.17188/1318694},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}