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The role of iron in tetrahedrite and tennantite determined by Rietveld refinement of neutron powder diffraction data
Authors:Jens Wenzel Andreasen  Emil Makovicky  Bente Lebech  Sven Karup Møller
Institution:1. Ris? National Laboratory for Sustainable Energy, Technical University of Denmark, Roskilde, Denmark
2. Department of Geography and Geology, University of Copenhagen, Copenhagen, Denmark
3. Materials Research Department, Ris? National Laboratory, Roskilde, Denmark
5. Niels Bohr Institute, University of Copenhagen, Copenhagen, Denmark
4. Institute for Environment and Resources, Technical University of Denmark, Lyngby, Denmark
Abstract:Rietveld refinement of neutron powder diffraction data on four samples of synthetic, iron-bearing tetrahedrite (Cu12?xFexSb4S13) with x = 0.28, 0.69, 0.91, 2.19 and four samples of synthetic tennantite (Cu12?xFexAs4S13) with x = 0.33, 0.38, 0.86, 1.5 indicate unambiguously that iron is incorporated into tetrahedral M1 (12d) sites and not into triangular M2 (12e) sites in the cubic crystal structure (space group I $ \ifmmode\expandafter\bar\else\expandafter\=\fi{4} Rietveld refinement of neutron powder diffraction data on four samples of synthetic, iron-bearing tetrahedrite (Cu12−xFexSb4S13) with x = 0.28, 0.69, 0.91, 2.19 and four samples of synthetic tennantite (Cu12−xFexAs4S13) with x = 0.33, 0.38, 0.86, 1.5 indicate unambiguously that iron is incorporated into tetrahedral M1 (12d) sites and not into triangular M2 (12e) sites in the cubic crystal structure (space group I $$ \ifmmode\expandafter\bar\else\expandafter\=\fi{4} $$m). The refinement results also confirm that M2 is a split (24g), flat-pyramidal site situated statistically on both sides of the S1−S1–S2 triangle. In tetrahedrite, this split is about 0.6 ?, in tennantite about 0.7 ?. Trends in bond lengths and magnitude of the M2 split were evaluated by means of linear regression with Fe concentration as the independent variable.
Keywords:Tetrahedrite  Tennantite  Crystal structure  Rietveld refinement  Neutron diffraction  Tetrahedral iron
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