[Ifeffit] Problems with fit in pyrite structure with Se substitution

Bruce Ravel bravel at bnl.gov
Mon Jul 2 13:01:39 CDT 2012

On Wednesday, June 27, 2012 11:48:27 AM Adriana Matamoros Veloza wrote:
> Actually, these data correspond to Se edge measured on natural pyrite
> grains; we did not measure Fe edge.
> There are three possibilities of Se chemical environment in these samples:
> (1) replacement of S with Se in the pyrite structure, (2) Se is forming its
> own phase with iron (Se-Fe bonds), (3) it could be the combination of these
> two. 

Wait a minute!  Are the data in your first project measured at the Se
edge?  Or the S edge?

In your second project?

You keep talking about Se substitution, but the Feff calculations in
your two project files have no Se atoms in them.  So I am confused --
what you say you want to do is not consistent with what you have
actually done in your project files.  I am not sure how to advise you
because I am not sure which is correct.



 Bruce Ravel  ------------------------------------ bravel at bnl.gov

 National Institute of Standards and Technology
 Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2
 Building 535A
 Upton NY, 11973

 Homepage:    http://xafs.org/BruceRavel
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