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Title: Materials Data on FeS2 by Materials Project

Abstract

FeS2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent S+1.50- atoms to form a mixture of edge and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.23 Å) and four longer (2.24 Å) Fe–S bond lengths. S+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1522
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:
1183679
DOI:
10.17188/1183679

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on FeS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1183679.
Persson, Kristin, & Project, Materials. Materials Data on FeS2 by Materials Project. United States. doi:10.17188/1183679.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on FeS2 by Materials Project". United States. doi:10.17188/1183679. https://www.osti.gov/servlets/purl/1183679. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1183679,
title = {Materials Data on FeS2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {FeS2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent S+1.50- atoms to form a mixture of edge and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.23 Å) and four longer (2.24 Å) Fe–S bond lengths. S+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ atoms.},
doi = {10.17188/1183679},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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