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The sulfur speciation in S-bearing minerals; new constraints by a combination of electron microprobe analysis and DFT calculations with special reference to sodalite-group minerals

Kai Hettmann, Thomas Wenzel, Michael Marks and Gregor Markl
The sulfur speciation in S-bearing minerals; new constraints by a combination of electron microprobe analysis and DFT calculations with special reference to sodalite-group minerals
American Mineralogist (October 2012) 97 (10): 1653-1661

Abstract

In this work, we present an improved method for the semi-quantitative determination of sulfur species in S-bearing minerals by electron microprobe analysis. For calibration, we analyzed several sulfate and sulfide standard minerals such as baryte, celestine, chalcopyrite, and pyrite, and correlated the results with theoretical calculations retrieved from density functional theory (DFT). We applied this method to natural sodalite-group minerals from various localities. In addition, we applied the more common Raman spectroscopy to some samples and show that this method cannot be applied to sodalite-group minerals to determine their sulfur speciation. We show that even though sodalite-group minerals have a complex crystal structure and are sensitive to the electron beam, electron microprobe analysis is a reliable tool for the analysis of their sulfur speciation. The natural sodalite-group minerals show systematic variations in sulfur speciation. These variations can be correlated with the independently determined oxidation state of the parental magmas thus making S-bearing sodalite-group minerals good redox proxies, although we show that the electron microprobe analysis of the sulfur speciation is matrix-dependent, and the sulfur speciation itself depends on crystal chemistry and structure, and not only on f (sub O2) .


ISSN: 0003-004X
EISSN: 1945-3027
Coden: AMMIAY
Serial Title: American Mineralogist
Serial Volume: 97
Serial Issue: 10
Title: The sulfur speciation in S-bearing minerals; new constraints by a combination of electron microprobe analysis and DFT calculations with special reference to sodalite-group minerals
Affiliation: Eberhard-Karls Universitaet Tuebingen, Fachbereich Geowissenschaften, Tubingen, Germany
Pages: 1653-1661
Published: 201210
Text Language: English
Publisher: Mineralogical Society of America, Washington, DC, United States
References: 48
Accession Number: 2013-001130
Categories: General geochemistryGeneral mineralogy
Document Type: Serial
Bibliographic Level: Analytic
Illustration Description: illus. incl. 3 tables
Country of Publication: United States
Secondary Affiliation: GeoRef, Copyright 2017, American Geosciences Institute. Abstract, copyright, Mineralogical Society of America. Reference includes data from GeoScienceWorld, Alexandria, VA, United States
Update Code: 201301
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