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dc.contributor.authorMorris, Samuel Alexander
dc.contributor.authorWheatley, Paul Stewart
dc.contributor.authorPoložij, Miroslav
dc.contributor.authorNachtigall, Petr
dc.contributor.authorEliášová, Pavla
dc.contributor.authorČejka, Jiří
dc.contributor.authorLucas, Tim
dc.contributor.authorHriljac, Joseph
dc.contributor.authorPinar, Ana
dc.contributor.authorMorris, Russell Edward
dc.identifier.citationMorris , S A , Wheatley , P S , Položij , M , Nachtigall , P , Eliášová , P , Čejka , J , Lucas , T , Hriljac , J , Pinar , A & Morris , R E 2016 , ' Combined PDF and Rietveld studies of ADORable zeolites and the disordered intermediate IPC-1P ' , Dalton Transactions , vol. 45 , no. 36 , pp. 14124-14130 .
dc.identifier.otherPURE: 245088360
dc.identifier.otherPURE UUID: 747ef780-62c9-449b-b19f-ca7c78635525
dc.identifier.otherScopus: 84987776657
dc.identifier.otherWOS: 000384237300018
dc.identifier.otherORCID: /0000-0001-7809-0315/work/61622159
dc.descriptionThe Authors would like to thank: The EPSRC (grant EP/K025112/1) and the Czech Science Foundation grant no. P106/12/G015 (Centre of Excellence) for funding opportunities and beam lines I15 and I11 at the Diamond Light Source. Nicola Casati and Antonio Cervelino from the MS Powder beamline at the Swiss Light Source are acknowledged for their support in the data collection. A.B.P. acknowledges the support of the European Community under a Marie Curie Intra-European Fellowship for Career Development.en
dc.description.abstractThe disordered intermediate of the ADORable zeolite UTL has been structurally confirmed using the pair distribution function (PDF) technique. The intermediate, IPC-1P, is a disordered layered compound formed by the hydrolysis of UTL in 0.1M hydrochloric acid solution. Its structure is unsolveable by traditional X-ray diffraction techniques. The PDF technique was first benchmarked against high-quality synchrotron Rietveld refinements of IPC-2 (OKO) and IPC-4 (PCR) – two end products of IPC-1P condensation that share very similar structural features. An IPC-1P starting model derived from density functional theory was used for the PDF refinement, which yielded a final fit of Rw = 18% and a geometrically reasonable structure. This confirms the layers do stay intact throughout the ADOR process and shows PDF is a viable technique for layered zeolite structure determination.
dc.relation.ispartofDalton Transactionsen
dc.rightsCopyright 2016 the Authors. This work is made available online in accordance with the publisher’s policies. This is the author created, accepted version manuscript following peer review and may differ slightly from the final published version. The final published version of this work is available at:
dc.subjectQD Chemistryen
dc.titleCombined PDF and Rietveld studies of ADORable zeolites and the disordered intermediate IPC-1Pen
dc.typeJournal articleen
dc.contributor.institutionUniversity of St Andrews.School of Chemistryen
dc.contributor.institutionUniversity of St Andrews.EaSTCHEMen
dc.description.statusPeer revieweden

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