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To Every Rule There is an Exception: A Rational Extension of Loewenstein's Rule
Magnus Fant1, Mattias Ångqvist1, Anders Hellman2
1Department of Physics, Chalmers University of Technology, Gothenburg, Sweden.
Abstract:
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.
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