Dataset for "Intrinsic flexibility of the EMT zeolite framework under pressure"

  • Antony Nearchou (Creator)
  • Mero-Lee Cornelius (Creator)
  • Jonathan Skelton University of Bath (Creator)
  • Zoe Jones (Contributor)
  • Andrew Cairns (Contributor)
  • Ines Collings (Contributor)
  • Paul Raithby (Project Leader)
  • Stephen Wells (Other)
  • Asel Sartbaeva (Project Leader)

Dataset

Description

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 available12 Feb 2019
PublisherUniversity of Bath
Date of data production1 Jan 2016 - 31 Jul 2018

Cite this

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