Dataset for "Determining the structure of zeolite frameworks at high pressures"

A collection of data used for the article "Determining the structure of zeolite frameworks at high pressures."

In this work, we present our method which involves geometric modelling, implemented in GASP (Geometric Analysis of Structural Polyhedra) software, to obtain crystal structures at high-pressures when Rietveld refinements alone fall short. We show that GASP can be used to simulate theoretical compression mechanisms of zeolite frameworks at the atomic level, providing optimised structural models as reasonable starting points for full crystal structure analysis. We apply our method to investigate the effect of channel content on compression mechanisms of the LTL framework. Experiments were conducted at ISIS Neutron and Muon Source, UK. We used time-of-flight (ToF) neutron diffraction to measure changes in the structure of zeolite K-L up to pressures of 4 GPa, using Fluorinert and a 4 : 1 mixture of perdeuterated methanol and ethanol (m.e.) as non-penetrating and penetrating pressure transmitting media (PTM), respectively. We also discuss the flexibility window as a foundation supporting this approach.

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