On Fri, Jan 16, 2015 at 9:21 AM, Marcelo Alves wrote:

Hi all,

I wonder if it is possible from XANES unusual data treatment to get information such as number and distances of neigbhors in the first and second shells.

There is an old-ish (like, from the 1950's I think) and fairly heuristic rule that the XANES edge energy shifts scale as 1/R^2 for the nearest neighbor. I think that Grant Bunker has a nice set of slides showing this, somewhere on the web. For example, I think this explains well slight energy shifts in the peak energy of the sulfate resonance. My recollection is that it works pretty well for many well-constrained set of spectra, but isn't quite as quantitative and readily applicable to unknown systems as one might hope. It's also sort of related to the idea of bond-valence that, for a given class of systems (say, oxides of a particular metal), R, N, and formal valence state are not independent quantities. --Matt

The MXAN package (https://www.lnf.infn.it/theory/CondensedMatter/mxan.html and http://www.esrf.eu/computing/scientific/MXAN/) does something along the lines of what you are interested in, in terms of giving a realistic physical model rather than merely fingerprinting. However, it is computationally intensive and isn't too beginner-friendly. Erik On Friday, January 16, 2015 10:22 AM, Marcelo Alves wrote: Hi all, I wonder if it is possible from XANES unusual data treatment to get information such as number and distances of neigbhors in the first and second shells. I think that could be very interesting for low Z elements such as P, S, Ca, K, Al, etc in diluted samples. Thanks in advance. Marcelo. _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit