Structural evolution of zeolite levyne under hydrostatic and non-hydrostatic pressure: geometric modelling

This is an exploratory study on the high-pressure (HP) structural evolution of a zeolitic framework (with LEV topology) on the basis of geometric modelling and previously published accurate unit-cell constants measured by means of single-crystal X-ray diffraction. The geometric simulations for 11 P values from 0 to 5 GPa gives more insight into the HP-behaviour of levyne, showing that the anomalous elastic behaviour of this zeolite observed under hydrostatic conditions at low P (P<1 GPa) is due to a double change in the compressional mechanism. Since the geometric simulation is not restricted to using the experimentally determined cell parameters, simulations of uniaxial compression along the 001] direction and of compression in the (001) plane have been performed, shedding more light on the compression mechanisms under non-hydrostatic regimes, which are difficult to access experimentally. The mechanisms associated with compressions along different axes provide insight into the hydrostatic compression mechanisms leading to the anomalous elastic behaviour.Electronic Supplementary Material Supplementary material is available for this article at and is accessible for authorized users.