On Fri, Jan 16, 2015 at 9:21 AM, Marcelo Alves <mealves@gmail.com> 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

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