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

Abstract

Ca(FeS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S+1.50- atoms to form CaS6 octahedra that share corners with six equivalent FeS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Ca–S bond lengths are 2.63 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 CaS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Fe–S bond lengths are 2.22 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 CaS6 octahedra and edges with six FeS6 octahedra. There are two shorter (2.28 Å) and four longer (2.30 Å) Fe–S bond lengths. 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 Ca2+ and three Fe+2.50+ atoms. In the second S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to three equivalent Fe+2.50+ atoms.

Publication Date:
Other Number(s):
mvc-13376
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; Ca(FeS2)4; Ca-Fe-S
OSTI Identifier:
1318871
DOI:
https://doi.org/10.17188/1318871

Citation Formats

The Materials Project. Materials Data on Ca(FeS2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318871.
The Materials Project. Materials Data on Ca(FeS2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1318871
The Materials Project. 2020. "Materials Data on Ca(FeS2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1318871. https://www.osti.gov/servlets/purl/1318871. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1318871,
title = {Materials Data on Ca(FeS2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(FeS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S+1.50- atoms to form CaS6 octahedra that share corners with six equivalent FeS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Ca–S bond lengths are 2.63 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 CaS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Fe–S bond lengths are 2.22 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 CaS6 octahedra and edges with six FeS6 octahedra. There are two shorter (2.28 Å) and four longer (2.30 Å) Fe–S bond lengths. 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 Ca2+ and three Fe+2.50+ atoms. In the second S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to three equivalent Fe+2.50+ atoms.},
doi = {10.17188/1318871},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}