Dataset for "Pressure-induced symmetry changes in body-centred cubic zeolites"

A repository of data used for the article "Pressure-induced symmetry changes in body-centred cubic zeolites". This includes high pressure powder X-ray diffraction data collected at the ID15B beamline at the European Synchrotron Radiation Facility (ESRF). The purpose of this was to study how cubic zeolites, both with and without an occluded organic additive, respond to the stimuli of pressure. From the results, insights are deduced regarding the role of the organic additive in the synthesis of the cubic zeolites studied. Furthermore, it is predicted that pressure-induced symmetry changes are an intrinsic feature for body-centered cubic zeolites, and that non-body-centered cubic zeolites show no such symmetry change.

zeolite, high pressure, x-ray diffraction, cubic, symmetry, phase transition
Chemical measurement
Materials sciences

Cite this dataset as:
Nearchou, A., Cornelius, M., 2019. Dataset for "Pressure-induced symmetry changes in body-centred cubic zeolites". Bath: University of Bath Research Data Archive. Available from:


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Cubic High-Pressure …
application/zip (12MB)
Creative Commons: Attribution 4.0


Antony Nearchou
University of Bath

Mero-Lee Cornelius
University of the Western Cape


Zoë L. Jones
Data Collector
University of Bath

Ines Collings
European Synchrotron Radiation Facility

Stephen Wells
University of Bath

Paul Raithby
University of Bath

Asel Sartbaeva
University of Bath

University of Bath
Rights Holder

European Radiation Synchrotron Facility


Data collection method:

The data within this archive was collected on the high pressure X-ray diffraction ID15B beamline at the European Synchrotron Radiation Facility (ESRF) in Frenoble, France. The data collection procedure was as follows: The incident X-ray radiation used of wavelength 0.4113 A (Angstroms), and silicon was used to calibrate the detector parameters. Each zeolite sample was loaded into a diamond anvil cell (DAC), suspended in Daphne 7373 oil. Also included in the DAC was a ruby chip, which was used to estimate the applied pressure in the DAC. This was achieved by exciting the ruby chip with a laser and detecting the shift of the R1 fluorescence emission line. The pressure was increased sequentially, with three 2D diffraction patterns taken at each pressure point. The pressure was record before and after each pressure point, with an average pressure calculated. The pressure was increased until pressure-induced amorphisation was imminent, upon which the DAC was depressurised with a number of diffraction patterns being taken during the decompression cycle.

Data processing and preparation activities:

Prior to data analysis the X-ray diffraction patterns were processed in the following way: At each pressure point three 2D diffraction patterns were taken. These three patterns were averaged in the FIT2D software, to produce an average image. Following this, the 2D area of the image was integrated over to produce a 1D powder diffraction pattern in the Dioptas software. This produced the .xy data files found in this archive. These .xy data files were subsequently used in order to calculate unit cell parameters. This was achieved by performing Pawley refinements using the TOPAS Academic software. The refinement at ambient conditions was performed manually, with the Batch mode used for subsequent refinements. This is a iterative process, where the input file for each pressure point is the output structure from the previous pressure point. The space groups used for each zeolite during the Pawley refinements were as follows: Zeolite Na-X (Fd-3m) Zeolite RHO C-form (Im-3m) Zeolite RHO A-form (I-43m) Zeolite ZK-5 Cubic (Im-3m) Zeolite ZK-5 Tetragonal (I4/mmm) The bulk moduli for each zeolite sample was determined using the PASCal webtool. Only the 0-2.2 GPa data range was used, and fitted to both the 2nd and 3rd order Birch-Murnaghan equations of state. These fits were weighted using the 0.1 GPa estimated error in the pressure within the DAC. The GASP software was used to simulate the flexibility windows of the 18C6 containing and calcined zeolite frameworks.

Documentation Files

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Creative Commons: Attribution 4.0

A summary of the contents of this repository.


Enhancement Grant from the Royal Society entitled "Pores for thought: rational design and synthesis of zeolites"

Renewal of RS Fellowship

Engineering and Physical Sciences Research Council (EPSRC)

Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly

Publication details

Publication date: 24 July 2019
by: University of Bath

Version: 1


URL for this record:

Related papers and books

Nearchou, A., Cornelius, M.-L. U., Jones, Z. L., Collings, I. E., Wells, S. A., Raithby, P. R., and Sartbaeva, A., 2019. Pressure-induced symmetry changes in body-centred cubic zeolites. Royal Society Open Science, 6(7), 182158. Available from:

Related theses

Nearchou, A., 2019. Zeolites fit for a crown. Thesis (PhD). University of Bath. Available from:

Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: Antony Nearchou


Faculty of Engineering & Design
Chemical Engineering

Faculty of Science

Research Centres & Institutes
Centre for Nanoscience and Nanotechnology
Centre for Sustainable and Circular Technologies (CSCT)