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Title: Materials Data on FeS2 by Materials Project

Abstract

FeS2 is trigonal omega-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S+1.50- atoms to form edge-sharing FeS6 octahedra. All Fe–S bond lengths are 2.27 Å. In the second Fe3+ site, Fe3+ is bonded to six S+1.50- atoms to form edge-sharing FeS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Fe–S bond lengths. In the third Fe3+ site, Fe3+ is bonded to six S+1.50- atoms to form edge-sharing FeS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Fe–S bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six S+1.50- atoms to form edge-sharing FeS6 octahedra. There are two shorter (2.27 Å) and four longer (2.28 Å) Fe–S bond lengths. There are four inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the second S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the third S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the fourthmore » S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three Fe3+ atoms.« less

Publication Date:
Other Number(s):
mvc-13558
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; FeS2; Fe-S
OSTI Identifier:
1318915
DOI:
10.17188/1318915

Citation Formats

The Materials Project. Materials Data on FeS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318915.
The Materials Project. Materials Data on FeS2 by Materials Project. United States. doi:10.17188/1318915.
The Materials Project. 2020. "Materials Data on FeS2 by Materials Project". United States. doi:10.17188/1318915. https://www.osti.gov/servlets/purl/1318915. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1318915,
title = {Materials Data on FeS2 by Materials Project},
author = {The Materials Project},
abstractNote = {FeS2 is trigonal omega-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S+1.50- atoms to form edge-sharing FeS6 octahedra. All Fe–S bond lengths are 2.27 Å. In the second Fe3+ site, Fe3+ is bonded to six S+1.50- atoms to form edge-sharing FeS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Fe–S bond lengths. In the third Fe3+ site, Fe3+ is bonded to six S+1.50- atoms to form edge-sharing FeS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Fe–S bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six S+1.50- atoms to form edge-sharing FeS6 octahedra. There are two shorter (2.27 Å) and four longer (2.28 Å) Fe–S bond lengths. There are four inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the second S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the third S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the fourth S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three Fe3+ atoms.},
doi = {10.17188/1318915},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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