To every rule there is an exception: A rational extension of Loewenstein’s rule

M. Fant, M. Ångqvist, A. Hellman, and P. Erhart
Angewandte Chemie - International Edition (2020)
doi: 10.1002/anie.202013256
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Loewenstein’ s rule states that Al–O–Al motifs are energetically unstable and is fundamental to the understanding and design of zeolites. Here, using a combination of electronic structure calculations and lattice models, we show under which circumstances this rule becomes invalid and how it can be rationally extended using the chabasite framework for demonstration.