[Ifeffit] XAS fitting

Wang, Maoyu wangma at oregonstate.edu
Fri Oct 11 17:34:26 CDT 2019


I am running an EXAFS fitting for spinel Co3O4. As we know, the Co3O4 will
have two different two local coordinations. One is 6 Co-O coordinated
octahedral site, and another one is 4 Co-O coordinated tetrahedral site.
When we run the Feff calculation, we can only use one Co site to do the
calculation once, and we can only get one site coordination by one
calculation. However, the EXAFS will tell us the average local structure.
How could we use these two different calculation paths to do the fitting?


Maoyu Wang
Chemical Engineering
Oregon State University
wangma at oregonstate.edu
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