To Every Rule There is an Exception: A Rational Extension of Loewenstein's Rule

Loewenstein's rule, which states that Al-O-Al motifs are energetically unstable, 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.

Automated summary

Loewenstein's rule states that Al-O-Al motifs are energetically unstable, however, this rule can become invalid under certain circumstances, and can be extended using the chabasite framework.