[Ifeffit] Co fitting questions

Neil M Schweitzer neil.schweitzer at northwestern.edu
Fri Sep 2 15:34:56 CDT 2016


Oh yeah, the scattering paths were calculated from the crystal structure of Co(OH)2 using feff in Artemis.

Neil

From: Ifeffit [mailto:ifeffit-bounces at millenia.cars.aps.anl.gov] On Behalf Of Neil M Schweitzer
Sent: Friday, September 02, 2016 3:18 PM
To: ifeffit at millenia.cars.aps.anl.gov
Subject: [Ifeffit] Co fitting questions

I have been trying to fit a Co(OH)2 reference sample and think I have a good fit, but I have a couple reservations about it and wanted to run it by some people for an expert opinion. If you are interested, I have included the Athena file, an image of the fit, and the fit log file. Please read on! If not, sorry I spammed you.



As you can see, the fit contains four paths. They are all single scattering paths, and the paths with the four largest ranks according to feff. All paths share the same SO2 and deltaE. Each path has its own delR and ss. After some work, I got it to the point that the fit looks pretty (R-factor<0.02), but I have several reservations about it:

1)      Generally, the ss values are all higher than I would like. 0.007 even seems high to me for a metal-O bond. Am I right about this? Would this indicate that this may have been a poor choice for reference sample (I should mention it is a powder) and it is not very crystalline? Could it mean there was something we overlooked when we recorded the data?

2)      The biggest problem with the fit is the large error on ss_O2 and ss_O3. The largest feature at ~2.75 is obviously Co-Co scattering, but the Co-O paths help to fit the shoulder (or feature at ~3.1 in the Real part) in R-space. If I take them out, then the Co path has a large ss with an equally large error. So here is my question. If I add more paths, the error of ss_O2 and ss_O3 will go down, but then the errors on the new path will consequently be large, so when do I stop adding paths? For the purpose of my samples, I am only interested in the first Co-O path and the Co-Co path.

Is this fit good enough you would publish it? Please feel free to critique any other aspect of the fit too.

Thanks for your input!

Neil
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