A density functional study of sodalite: A new view on an old system

Kendall T. Thomson, Renata M. Wentzcovitch, Alon McCormick, H. T. Davis

Research output: Contribution to journalArticlepeer-review

15 Scopus citations


We have conducted a first principles calculation of sodalite (Na8Cl2Al6Si6O24) to explore the structural properties of aluminosilicate frameworks. By isolating Al-poor and rich frameworks, with and without extra-framework ions, we show that framework interaction with extra-framework ions is not the origin of the so-called framework collapse - as previously believed. Instead, this collapse is a direct consequence of framework stresses resulting from aluminum substitution. We find that extra-framework ions play only a weak role in determining the structural configuration of sodalite - a new result that should apply to open zeolite structures in general.

Original languageEnglish (US)
Pages (from-to)39-43
Number of pages5
JournalChemical Physics Letters
Issue number1-2
StatePublished - Jan 30 1998

Bibliographical note

Funding Information:
This research was supported by the Minnesota Supercomputer Center, the Center for Interfacial Engineering (an NSF Engineering Research Center) and through the National Science Foundation (award EAR-9628199).


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