[Ifeffit] Fitting EXAFS simulation to experimental

Matt Newville newville at cars.uchicago.edu
Thu May 29 10:14:12 CDT 2014

Hi All,

As Scott, Bruce, Anatoly have said, it is certainly possible to map certain
crystallographic distortions to local structure, and so predict the effect
on EXAFS, and model EXAFS in terms of those distortions.

But to be clear for the original question, EXAFS is inherently a local
structure probe and is not actually sensitive to crystallographic
parameters.  That is, one *must* make the mapping from crystlalographic
parameters to local structure, often making important assumptions (such as
"there is a crystal structure" and "I know what the space group is") that
EXAFS is not actually able to deny or confirm.

Anyway, yes it is certainly possible to do things like model the extent of
a tetragonal distortion.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20140529/4433281c/attachment.html>

More information about the Ifeffit mailing list