[Ifeffit] how to best implement fitting u (oxygen parameter) in an spinel

Juan de la figuera juan.delafiguera at gmail.com
Mon Apr 1 12:46:23 CDT 2019

Dear all,

I have a naive question. I have some mixed spinels, of which I want to fit
among other parameters the oxygen parameter u which indicates the
distortions around the oxygen anions, using only the single scattering

What would be the simplest way of fitting that? In the tests I did before
using Artemis, I would start with the structure (usually with a cif file),
using atoms/FEFF to calculate all the paths. But changing u changes the
initial structure.

One way I can think of is to apply a correction, obtained by hand, to
deltaR on each O-M path. Of course, this is not a general solution but only
good for a few paths. Am I missing something?

Thanks in advance,

Juan de la Figuera
Instituto de Quimica Fisica "Rocasolano"
c/ serrano, 119
Madrid, Spain 28006
Phone: +34 91 745 9517
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