[Ifeffit] EXAFS Fitting with 2 CIF files

Zihao Yan zihao.yan.sci at gmail.com
Sat Sep 4 15:02:51 CDT 2021

Dear Ifeffit members:

I have a sample which is a mixture of PtFe and PtO2. In order to do the
EXAFS fitting, I imported 2 CIF files on Artemis and generated the
following 3 paths:
>From PtO2: Pt-O @ 2.07 nm
>From Pt3Fe: Pt-Pt @ 2.736 nm, Pt-Fe @ 2.736 nm
Then, I used these 3 bonds to do the fitting as in the online tutorial
(which used 1 CIF file). The fitting result is good in terms of R^2 but it
is not scientifically correct.

I think I didn't set up a parameter which determines the ratio between
CIF(PtO2) and CIF(Pt3Fe). I mean there should be a parameter that regulates
how much each CIF contributes to the fitting or the molar ratio between
PtO2 and Pt3Fe in my system.

Could someone please give me some suggestions on how to do EXAFS fitting
with 2 CIF files? Is there anywhere I can set up the molar ratio between
PtO2 and Pt3Fe?

Yours sincerely,
Zihao Yan
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