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American Mineralogist

Journal of Earth and Planetary Materials

Ed. by Baker, Don / Xu, Hongwu / Swainson, Ian


IMPACT FACTOR 2018: 2.631

CiteScore 2018: 2.55

SCImago Journal Rank (SJR) 2018: 1.355
Source Normalized Impact per Paper (SNIP) 2018: 1.103

Online
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1945-3027
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Volume 100, Issue 1

Issues

First-principles study of sulfur isotope fractionation in pyrite-type disulfides

Shanqi Liu
  • Key Laboratory of Computational Geodynamics, University of Chinese Academy of Sciences, Beijing, 100049, China
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/ Yongbing Li
  • Corresponding author
  • Key Laboratory of Computational Geodynamics, University of Chinese Academy of Sciences, Beijing, 100049, China
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/ Jianming Liu
  • Key Laboratory of Mineral Resources, Institute of Geology and Geophysics, Chinese Academy of Sciences, Beijing, 100029, China
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/ Yaolin Shi
  • Key Laboratory of Computational Geodynamics, University of Chinese Academy of Sciences, Beijing, 100049, China
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Published Online: 2015-01-10 | DOI: https://doi.org/10.2138/am-2015-5003

Abstract

The sulfides are an important group of minerals. As a geochemical tracer, the sulfur isotope fractionation in sulfides can be used to analyze the ore-forming process and the ore-forming material source. Fe, Co, Ni, and Mn are the first row transition metals, and pyrite (FeS2), cattierite (CoS2), vaesite (NiS2), and hauerite (MnS2) crystallize in the pyrite-type structure. However, there are few studies on the sulfur isotope fractionation in these disulfides. So studying the isotope fractionation between them provides the opportunity to examine the various members of a structural group in which only the metal atom is changed, thereby providing information that permits a systematic development of concepts regarding sulfur isotope fractionation in transition-metal disulfides. In the present paper, the sulfur isotope fractionation parameters for pyrite, cattierite, vaesite, and hauerite with the pyrite-type structure have been calculated using first-principles methods based on density functional theory in the temperature range of 0-1000 °C. The structure parameters of these four minerals and the vibration frequencies of pyrite are in good agreement with previous experimental values. The metal-sulfur distance increases in the order FeS2, CoS2, NiS2, and MnS2, the sulfur-sulfur distance decreases in the order FeS2, CoS2, MnS2, and NiS2, these two sequences agree with the experimental results. Our calculations show that the order of heavy isotope enrichment is pyrite > cattierite > vaesite > hauerite. It seems that the sulfur isotope fractionation in disulfides depends mainly on the metal-sulfur bonds.

Keywords: Sulfur isotope fractionations; disulfides; pyrite; first-principles; DFPT

About the article

Received: 2014-04-09

Accepted: 2014-07-19

Published Online: 2015-01-10

Published in Print: 2015-01-01


Citation Information: American Mineralogist, Volume 100, Issue 1, Pages 203–208, ISSN (Online) 1945-3027, ISSN (Print) 0003-004X, DOI: https://doi.org/10.2138/am-2015-5003.

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© 2015 by Walter de Gruyter Berlin/Boston.

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