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

861 73 13262 3 40396 document 13262 GASP.zip application/zip 044280083516a86336da7cb8e4b9eb91 MD5 226790 2020-06-18 15:27:17 https://researchdata.bath.ac.uk/861/1/GASP.zip 861 1 1 application/zip other All data from geometric simulations using GASP software en public cc_by

GASP.zip

data 13587 2 42237 document 13587 GASP_README.txt text/plain 8dd81cb205e136f8e9813026e64833fa MD5 3713 2020-10-07 08:34:15 https://researchdata.bath.ac.uk/861/4/GASP_README.txt 861 4 4 text/plain other en public cc_by

GASP_README.txt

data 13590 1 42243 document 13590 indexcodes.txt text/plain a2998a23dca5c580610d08917e03c54a MD5 1084 2020-10-07 08:44:46 https://researchdata.bath.ac.uk/861/7/indexcodes.txt 861 7 7 text/plain other Generate index codes conversion from other to indexcodes en public

indexcodes.txt

http://eprints.org/relation/isVersionOf https://researchdata.bath.ac.uk/id/document/13587 http://eprints.org/relation/isVolatileVersionOf https://researchdata.bath.ac.uk/id/document/13587 http://eprints.org/relation/isIndexCodesVersionOf https://researchdata.bath.ac.uk/id/document/13587 15139 3 48142 document 15139 Experimental Data.zip application/zip 24aaf6dc3c7a54b49d99a190ad715507 MD5 24789500 2021-07-21 08:24:19 https://researchdata.bath.ac.uk/861/10/Experimental%20Data.zip 861 10 10 application/zip other All experimental data en public cc_by

Experimental Data.zip

data 15140 2 48144 document 15140 Experimental_data_README.txt text/plain 688109ed695fd263e31a81e00766a7e1 MD5 2754 2021-07-21 08:25:04 https://researchdata.bath.ac.uk/861/11/Experimental_data_README.txt 861 11 11 text/plain other en public cc_by

Experimental_data_README.txt

data 15141 1 48146 document 15141 indexcodes.txt text/plain c55362d55a46838155e31af1eb28982e MD5 879 2021-07-21 08:35:02 https://researchdata.bath.ac.uk/861/12/indexcodes.txt 861 12 12 text/plain other Generate index codes conversion from other to indexcodes en public

indexcodes.txt

http://eprints.org/relation/isVersionOf https://researchdata.bath.ac.uk/id/document/15140 http://eprints.org/relation/isVolatileVersionOf https://researchdata.bath.ac.uk/id/document/15140 http://eprints.org/relation/isIndexCodesVersionOf https://researchdata.bath.ac.uk/id/document/15140 15142 2 48149 document 15142 Refinement Data.zip application/zip c8a48e143855ad31aa1997bb6ecc9e91 MD5 36736449 2021-07-21 08:49:48 https://researchdata.bath.ac.uk/861/13/Refinement%20Data.zip 861 13 13 application/zip other en public cc_by

Refinement Data.zip

data 15143 2 48151 document 15143 Refinement_data_README.txt text/plain f1fb3a71c14fc171ba090b687948a5b7 MD5 3784 2021-07-21 08:49:56 https://researchdata.bath.ac.uk/861/14/Refinement_data_README.txt 861 14 14 text/plain other en public cc_by

Refinement_data_README.txt

data 15144 1 48153 document 15144 indexcodes.txt text/plain 01dafbc9b57fb1b12e5f51279eb3b89d MD5 1187 2021-07-21 08:50:05 https://researchdata.bath.ac.uk/861/15/indexcodes.txt 861 15 15 text/plain other Generate index codes conversion from other to indexcodes en public

indexcodes.txt

http://eprints.org/relation/isVersionOf https://researchdata.bath.ac.uk/id/document/15143 http://eprints.org/relation/isVolatileVersionOf https://researchdata.bath.ac.uk/id/document/15143 http://eprints.org/relation/isIndexCodesVersionOf https://researchdata.bath.ac.uk/id/document/15143 archive 9576 disk0/00/00/08/61 2021-07-21 15:16:04 2024-07-22 09:37:57 2021-07-21 15:16:04 data_collection show Price Lisa L.A.Price@bath.ac.uk University of Bath TRUE ProjectLeader Sartbaeva Asel A.Sartbaeva@bath.ac.uk 0000-0003-1017-0161 University of Bath Other Wells Stephen S.A.Wells@bath.ac.uk 0000-0002-3920-3644 University of Bath Other Ridley Christopher christopher.ridley@stfc.ac.uk ISIS Neutron and Muon Source Other Bull Craig craig.bull@stfc.ac.uk ISIS Neutron and Muon Source Dataset for "Determining the structure of zeolite frameworks at high pressures" CG0020 GE0030 GE0040 dept_chem Zeolites, Linde Type L, High-Pressure, Flexibility Window, Geometric simulation, Rietveld-refinement, Neutron diffration, Time-of-flight 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. 2021-07-20 University of Bath public RightsHolder University of Bath Other Science and Technology Facilities Council Royal Society of Chemistry https://doi.org/10.13039/501100000704 RGF\EA\180289 Enhancement Grant from the Royal Society entitled "Pores for thought: rational design and synthesis of zeolites" 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. 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. en 1 10.15125/BATH-00861 https://doi.org/10.1039/D1CE00142F pub