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....