[Ifeffit] How to identify Mn Mn Corner edge paths in Artemis

Tue Jan 7 12:08:20 CST 2014

I also suggest taking a look at the attached reference.  Some Mn oxides have both edge and corner sharing octahedra and one can use one form of oxide to extract the paths for both types of octahedra. 

Azzam Mansour

-----Original Message-----
From: ifeffit-bounces at millenia.cars.aps.anl.gov [mailto:ifeffit-bounces at millenia.cars.aps.anl.gov] On Behalf Of fred.mosselmans at diamond.ac.uk
Sent: Tuesday, January 07, 2014 6:52 AM
To: ifeffit at millenia.cars.aps.anl.gov
Subject: Re: [Ifeffit] How to identify Mn Mn Corner edge paths in Artemis

Hi Sathish,

There are no corner sharing paths in your feff calculation as the "perfect" birnessite model you are using only has edge sharing octahedra. I am not a phyllomanganate expert so can't help with a structure suggestion to try but using google I would think you could find a structure with corner sharing MnO6. 
Then you could take the corner sharing path from there and the edge sharing from your original structure.

In Sam Webb's paper he has refined his model to give shell occupancy numbers as he has a non totally crystalline structure. This is effectively the path degeneracy from the Feff calculation but you cannot refine this number in artemis, you have to refine Nmncor  or some other variable the name is irrelevant and then define the path occupancy of the corner as 1 and the S02 for this path as amp * Nmncor .

Bruce's videos are pretty good in getting started in fitting from scratch, which is really not the easiest thing to do, so keep going. I assume you have watched some of them. http://www.diamond.ac.uk/Home/Events/Past_events/XAS-workshop-2011.html?mgnlCK=1339516257183

HTH

Cheers
Fred

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