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First-principles investigation of the effect of crystal structure on sulfur isotope fractionation in sulfide polymorphs

Liu Shanqi, Li Yongbing, Liu Jie, Gao Tian, Guo Yang, Liu Jianming and Shi Yaolin
First-principles investigation of the effect of crystal structure on sulfur isotope fractionation in sulfide polymorphs
European Journal of Mineralogy (September 2018) 30 (6): 1047-1061

Abstract

In order to study the effect of crystal structure on S isotope fractionation properties of sulfide polymorphs, the reduced partition function ratios of (super 34) S/ (super 32) S (10 (super 3) lnbeta (sub 34-32) ) for FeS (sub 2) , CoAsS, ZnS, CdS and MnS polymorphs are calculated in the present study. Our calculations show that 10 (super 3) lnbeta (sub 34-32) decreases in the order of pyrite > marcasite > cobaltite > alloclasite > sphalerite nearly equal wurtzite > gamma -MnS > hawleyite nearly equal greenockite > alabandite. The S coordination number exerts a strong influence on the equilibrium partitioning of S isotopes in these sulfides, and there exist significant S isotope fractionations between the sulfides with different S coordination numbers (CNS), such as alabandite (CNS = 6) and other sulfides (e.g., FeS2, CoAsS, ZnS and CdS polymorphs) (CNS = 4). There is a broad negative correlation between the average bond lengths of all the bonds formed by S and 10 (super 3) lnbeta (sub 34-32) values. The compactness of atom packing plays an important role in determining S isotope fractionation properties of sulfides, and (super 34) S generally tends to concentrate in the phases with higher atomic packing factor (APF). The linear correlation between APF and 10 (super 3) lnbeta (sub 34-32) can predict the change of 10 (super 3) lnbeta (sub 34-32) with increasing pressure, but pressure has a negligible effect on S isotope fractionation factors between sulfides.


ISSN: 0935-1221
EISSN: 1617-4011
Serial Title: European Journal of Mineralogy
Serial Volume: 30
Serial Issue: 6
Title: First-principles investigation of the effect of crystal structure on sulfur isotope fractionation in sulfide polymorphs
Affiliation: Sun Yat-sen University, School of Earth Sciences and Engineering, Guangzhou, China
Pages: 1047-1061
Published: 20180904
Text Language: English
Publisher: Schweizerbart'sche Verlagsbuchhandlung (Naegele u. Obermiller), Stuttgart, Germany
References: 97
Accession Number: 2018-096712
Categories: Mineralogy of non-silicatesIsotope geochemistry
Document Type: Serial
Bibliographic Level: Analytic
Illustration Description: illus. incl. 4 tables
Secondary Affiliation: University of Chinese Academy of Sciences, CHN, ChinaChinese Academy of Sciences, Institute of Geology and Geophysics, CHN, China
Country of Publication: Germany
Secondary Affiliation: GeoRef, Copyright 2022, American Geosciences Institute. Abstract, copyright, Schweizerbart'sche Verlagsbuchhandlung. Reference includes data from GeoScienceWorld, Alexandria, VA, United States
Update Code: 201851
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