[Ifeffit] protonated pentatitanate

[A M]

Dear All

I have huge problem with my spectra for protonated pentatitanate ( H2Ti5O11
*3H2O), 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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