Dear Marie,
if you have five crystallographically non-equivalent Ti-atoms, you need
to do feff calculations for each of the five atoms as core. The final
model then is the sum of these five calculations, each multiplied by the
multiplicity and the occupancy of it's core site.
This sounds more complicated than it really is. If you load more than
one FEFF calculation into Artemis, it'll automatically sum over all
path. The only thing that you need to do is to define the amp values of
each calculation in a way like:
[def]
Dear All
I have huge problem with my spectra for protonated pentatitanate ( H_2 Ti_5 O_11 *3H_2 O), I’ve tried to build theoretical model for this compound (penta.cif) but unfortunately I have 5 Ti atoms in my formula, so I really don’t know what Ti I should select as a core atom...I tried with 5 different options Ti1....Ti5, so I obtained 5 different models (with distances between Ti-O in first shell sometimes very short 1.59A)...
I would be very grateful for any help....
Best regards Marie
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