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Title: Inflexible stoichiometry in bulk pyrite FeS 2 as viewed by in situ and high-resolution X-ray diffraction

Abstract

Non-stoichiometry is considered to be one of the main problems limiting iron pyrite, FeS 2, as a photovoltaic absorber material. Although some historical diffraction experiments have implied a large solubility range of FeS 2-δ with δ up to 0.25, the current consensus based on calculated formation energies of intrinsic defects has lent support to line-compound behavior. Here it is shown that pyrite stoichiometry is relatively inflexible in both reductive conditions and in autogenous sulfur partial pressure, which produces samples with precise stoichiometry of FeS 2 even at different Fe/S ratios. By properly standardizing in situ gas-flow X-ray diffraction measurements, no significant changes in the lattice parameter of FeS 2 can be resolved, which portrays iron pyrite as prone to forming sulfur-deficient compounds, but not intrinsic defects in the manner of NiS 2-δ.

Authors:
;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Org.:
DOE - BASIC ENERGY SCIENCES
OSTI Identifier:
1476103
Resource Type:
Journal Article
Journal Name:
Acta Crystallographica. Section B, Structural Science, Crystal Engineering and Materials (Online)
Additional Journal Information:
Journal Volume: 74; Journal Issue: 5; Journal ID: ISSN 2052-5206
Publisher:
International Union of Crystallography
Country of Publication:
United States
Language:
ENGLISH

Citation Formats

McAuliffe, Rebecca D., and Shoemaker, Daniel P. Inflexible stoichiometry in bulk pyrite FeS2 as viewed by in situ and high-resolution X-ray diffraction. United States: N. p., 2018. Web. doi:10.1107/S2052520618010144.
McAuliffe, Rebecca D., & Shoemaker, Daniel P. Inflexible stoichiometry in bulk pyrite FeS2 as viewed by in situ and high-resolution X-ray diffraction. United States. doi:10.1107/S2052520618010144.
McAuliffe, Rebecca D., and Shoemaker, Daniel P. Fri . "Inflexible stoichiometry in bulk pyrite FeS2 as viewed by in situ and high-resolution X-ray diffraction". United States. doi:10.1107/S2052520618010144.
@article{osti_1476103,
title = {Inflexible stoichiometry in bulk pyrite FeS2 as viewed by in situ and high-resolution X-ray diffraction},
author = {McAuliffe, Rebecca D. and Shoemaker, Daniel P.},
abstractNote = {Non-stoichiometry is considered to be one of the main problems limiting iron pyrite, FeS2, as a photovoltaic absorber material. Although some historical diffraction experiments have implied a large solubility range of FeS2-δ with δ up to 0.25, the current consensus based on calculated formation energies of intrinsic defects has lent support to line-compound behavior. Here it is shown that pyrite stoichiometry is relatively inflexible in both reductive conditions and in autogenous sulfur partial pressure, which produces samples with precise stoichiometry of FeS2 even at different Fe/S ratios. By properly standardizing in situ gas-flow X-ray diffraction measurements, no significant changes in the lattice parameter of FeS2 can be resolved, which portrays iron pyrite as prone to forming sulfur-deficient compounds, but not intrinsic defects in the manner of NiS2-δ.},
doi = {10.1107/S2052520618010144},
journal = {Acta Crystallographica. Section B, Structural Science, Crystal Engineering and Materials (Online)},
issn = {2052-5206},
number = 5,
volume = 74,
place = {United States},
year = {2018},
month = {8}
}

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