A collection of the data used, and reported in the article "Intrinsic flexibility of the EMT zeolite framework under pressure". This includes high pressure powder X-ray diffraction data collected on the ID15B and ID27 beamlines at the European Synchrotron Radiation Facility (ESRF). It also includes the data from first-principles comparative DFT and lattice-dynamics calculations to calculate the lattice energy and vibrational entropy of the EMT and FAU frameworks. The purpose of this research was to gain a more coherent understanding as to the role of the organic additive 18-crown-6 ether to differentiate between synthesis of EMT and FAU-type zeolites. From the results, it is demonstrated that the 18-crown-6 ether molecule plays a crucial role in the free-energy of crystallisation, driving the framework assembly process towards the EMT topology.
|Date made available||12 Feb 2019|
|Publisher||University of Bath|
|Date of data production||1 Jan 2016 - 31 Jul 2018|
Nearchou, A. (Creator), Cornelius, M. (Creator), Skelton, J. (Creator), Jones, Z. (Contributor), Cairns, A. (Contributor), Collings, I. (Contributor), Raithby, P. (Project Leader), Wells, S. (Other), Sartbaeva, A. (Project Leader) (12 Feb 2019). Dataset for "Intrinsic flexibility of the EMT zeolite framework under pressure". University of Bath. 10.15125/BATH-00560