“…Ab initio calculations have, for example, predicted d iso decreases with increasing T-O-T bond angles [62][63][64][65]. Experimental studies of some crystalline molecular sieves concluded that d iso of oxygen at different crystallographic sites does decrease linearly with increasing Si-O-Al bond angle [66][67][68][69]. However, it has also been demonstrated that the cation in the first coordination shell has a large impact on d iso [68,70,71].…”