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.

Refer to the README files for each folder for details on its contents.

Keywords:
Zeolites, Linde Type L, High-Pressure, Flexibility Window, Geometric simulation, Rietveld-refinement, Neutron diffration, Time-of-flight
Subjects:

Cite this dataset as:
Price, L., 2021. Dataset for "Determining the structure of zeolite frameworks at high pressures". Bath: University of Bath Research Data Archive. Available from: https://doi.org/10.15125/BATH-00861.

Export

[QR code for this page]

Data

GASP.zip
application/zip (226kB)
Creative Commons: Attribution 4.0

All data from geometric simulations using GASP software

GASP_README.txt
text/plain (3kB)
Creative Commons: Attribution 4.0

Experimental Data.zip
application/zip (24MB)
Creative Commons: Attribution 4.0

All experimental data

Experimental_data_README.txt
text/plain (2kB)
Creative Commons: Attribution 4.0

Refinement Data.zip
application/zip (36MB)
Creative Commons: Attribution 4.0

Refinement_data_README.txt
text/plain (3kB)
Creative Commons: Attribution 4.0

Creators

Lisa Price
University of Bath

Contributors

Asel Sartbaeva
Project Leader
University of Bath

Stephen Wells
Contributor
University of Bath

Christopher Ridley
Contributor
STFC ISIS Neutron and Muon Facility

Craig Bull
Contributor
STFC ISIS Neutron and Muon Facility

University of Bath
Rights Holder

Science and Technology Facilities Council
Contributor

Documentation

Data collection method:

High pressure, ToF, powder neutron diffraction data were collected using the PEARL instrument at the ISIS facility, Rutherford Appleton Labs, Didcot, UK. Dehydrated K-LTL samples were loaded into a null-scattering TiZr gasket with a pellet of lead as a pressure marker in a dry, argon glovebox. In the first experiment, Fluorinert was chosen as a non-penetrating (PTM) and, in the second, a 4 : 1 mixture of perdeuterated m.e. was chosen as a penetrating PTM. Samples were compressed using the Paris-Edinburgh cell equipped with single-toroidal, zirconia-toughened alumina (ZTA) anvils. Pressure measurements were collected at applied cell loads from 7 to 50 tonnes in 5 tonnes intervals across a d-spacing range from 0.5 to 4.1 Å.

Technical details and requirements:

All refinements were performed using the GSAS 2 package. Experimental unit-cell parameters were extracted from compression data using the LeBail whole pattern fitting method . Geometric simulations were then performed using GASP software.

Funders

Royal Society of Chemistry (RSC)
https://doi.org/10.13039/501100000704

Enhancement Grant from the Royal Society entitled "Pores for thought: rational design and synthesis of zeolites"
RGF\EA\180289

Publication details

Publication date: 20 July 2021
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-00861

URL for this record: https://researchdata.bath.ac.uk/id/eprint/861

Related papers and books

Price, L. A., Ridley, C. J, Bull, C. L., Wells, S. A and Sartbaeva, A., 2021. Determining the structure of zeolite frameworks at high pressure. CrystEngComm. Available from: https://doi.org/10.1039/D1CE00142F.

Contact information

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

Contact person: Lisa Price

Departments:

Faculty of Science
Chemistry