580 45 10113 2 29377 document 10113 Cubic High-Pressure Repository.zip application/zip 4beee0f99da2401a51fabaf7e65bc4fa MD5 12817267 2018-12-12 10:54:09 https://researchdata.bath.ac.uk/580/1/Cubic%20High-Pressure%20Repository.zip 580 1 1 application/zip other en public cc_by

Cubic High-Pressure Repository.zip

data 10115 3 29399 document 10115 readme.txt text/plain 9b96c16d8ed3c852d6ac3f35008fe666 MD5 8184 2018-12-13 09:45:50 https://researchdata.bath.ac.uk/580/2/readme.txt 580 2 2 text/plain other A summary of the contents of this repository. en public cc_by

readme.txt

documentation 10116 1 29403 document 10116 indexcodes.txt text/plain 908f2372358a5718b08b338e5335e831 MD5 1095 2018-12-13 09:55:56 https://researchdata.bath.ac.uk/580/3/indexcodes.txt 580 3 3 text/plain other Generate index codes conversion from other to indexcodes en public

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http://eprints.org/relation/isVersionOf https://researchdata.bath.ac.uk/id/document/10115 http://eprints.org/relation/isVolatileVersionOf https://researchdata.bath.ac.uk/id/document/10115 http://eprints.org/relation/isIndexCodesVersionOf https://researchdata.bath.ac.uk/id/document/10115 archive 5986 disk0/00/00/05/80 2019-04-17 15:47:32 2024-07-18 12:31:47 2019-07-29 13:00:18 data_collection show Nearchou Antony A.Nearchou@bath.ac.uk University of Bath TRUE Cornelius Mero-Lee meroleecornelius@gmail.com University of the Western Cape FALSE DataCollector Jones Zöe zlj20@bath.ac.uk University of Bath Other Collings Ines ines.collings@esrf.fr 0000-0002-9851-2615 European Synchrotron Radiation Facility Other Wells Stephen S.A.Wells@bath.ac.uk 0000-0002-3920-3644 University of Bath Other Raithby Paul P.R.Raithby@bath.ac.uk 0000-0002-2944-0662 University of Bath Supervisor Sartbaeva Asel A.Sartbaeva@bath.ac.uk 0000-0003-1017-0161 University of Bath CG0020 EV0100 GE0030 dept_chem_eng dept_chem zeolite, high pressure, x-ray diffraction, cubic, symmetry, phase transition 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. 2019-07-24 University of Bath public RightsHolder University of Bath Other European Radiation Synchrotron Facility Royal Society https://doi.org/10.13039/501100000288 RGF\EA\180289 Enhancement Grant from the Royal Society entitled "Pores for thought: rational design and synthesis of zeolites" Royal Society https://doi.org/10.13039/501100000288 UF140623 Royal Society University Research Fellowship (Asel Sartbaeva) – Renewal Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/K004956/1 Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly - a Programme in Functional Materials cent_nan cent_sus_tech 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. 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. en 1 10.15125/BATH-00580 https://doi.org/10.1098/rsos.182158 pub https://researchportal.bath.ac.uk/en/studentTheses/38c64649-2e75-452d-a17b-f5f41ad95f2a thesis open