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Clinoptilolite-heulandite polymorphism: structural features from computer simulation

Ruiz-Salvador, AR; Gomez, A; Lewis, DW; Catlow, CRA; Rodriguez-Albelo, LM; Montero, L; Rodriguez-Fuentes, G; (2000) Clinoptilolite-heulandite polymorphism: structural features from computer simulation. PHYS CHEM CHEM PHYS , 2 (8) 1803 - 1813.

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Abstract

Static lattice computer modelling techniques are applied to investigate the framework and extra-framework cation distribution in clinoptilolite/heulandite zeolitic materials. The results emphasise the close coupling between the framework Al distribution and the location of the extra-framework cations. In the majority of the polymorphs, Al is predicted to be preferentially localised at the T2 and T3 crystallographic sites. Extra-framework cation distributions are often controlled by a strong driving force for the location of Ca2+ close to Al-rich regions. Cation-cation repulsion also play a substantial role in controlling the position of extra-framework cations. We find significant differences in both the distribution of Al in the framework and in the location and distribution of the extra-framework cations depending on the exact composition of the heulandite-structured material considered.

Type:Article
Title:Clinoptilolite-heulandite polymorphism: structural features from computer simulation
Keywords:CRYSTAL X-RAY, EXCHANGED HEULANDITE, 100 K, ZEOLITES, ALUMINUM, NA, DEHYDRATION, FRAMEWORK, STABILITY, LOCATION
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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