High-resolution XANES S L3,2 edge spectra collected from a series of iron-bearing sphalerite(Zn,Fe)S minerals

Allen Pratt, Lucia Zuin, Y. Mui Yiu, Sarah Harmer

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2 Citations (Scopus)

Abstract

High-resolution S L3,2-edge XANES spectra have been collected from a series of high-quality sphalerite samples. Each of the sphalerite samples examined has a characteristic iron concentration, and the range is from <0.01 to 14.79 wt% Fe. The structures of the S L3,2-edges are investigated by comparing ab initio calculated spectra with experimentally measured S L3,2-edge spectra collected from synthetic ZnS sphalerite. The theoretical and experimental data provide evidence that S 2p electron transitions to empty S 3s and S 3d states can occur across an energy range above the absorption edge. A chemical shift, associated with iron to sulphur bonds, is identified, and for the first time, a pre-edge feature associated with S-Fe bonding in sphalerite is observed.

Original languageEnglish
Pages (from-to)761-766
Number of pages6
JournalCanadian Journal of Chemistry
Volume85
Issue number10
DOIs
Publication statusPublished - 1 Oct 2007
Externally publishedYes

Keywords

  • Ab initio calculated spectra
  • Characteristic iron content
  • Density of states
  • Pre-edge peak
  • S L-edge structure
  • Sphalerite
  • XANES
  • Zincblende

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