[Ifeffit] No shift in XANES absorption peak

Carlo Segre segre at iit.edu
Sun Jun 10 23:34:23 CDT 2018

Hi Disha:

it would be good to see the XANES you are referring to.  Are the edges 
identical or do they change but not shift significantly?  Is the 
coordination number also constant?  Generally, the bond distance will 
change with oxidation state if the coordination number is constant but if 
the coordination number changes, then there could be a change in bond 
length too.



On Mon, 11 Jun 2018, Disha Gupta wrote:

> Dear All
> Firstly, I would like to say sorry if I have missed out on this discussion
> before but it would be great if you could help me out.
> I have been analyzing some Mn K-edge XAS data for some battery materials.
> While the XANES data shows no shift in the main absorption peak which means
> that there is no oxidation change happening, however, when I am fitting the
> data in Artemis, I can see a shift in the bond lengths suggesting an
> oxidation change. Is it possible that bond lengths change even though XANES
> spectra show no change?
> Thank you and Kind Regards
> Disha

Carlo U. Segre -- Duchossois Leadership Professor of Physics
Interim Chair, Department of Chemistry
Director, Center for Synchrotron Radiation Research and Instrumentation
Illinois Institute of Technology
Voice: 312.567.3498            Fax: 312.567.3494
segre at iit.edu   http://phys.iit.edu/~segre   segre at debian.org

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