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Combined PDF and Rietveld studies of ADORable zeolites and the disordered intermediate IPC-1P

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Author(s)

Samuel Alexander Morris, Paul Stewart Wheatley, Miroslav Položij, Petr Nachtigall, Pavla Eliášová, Jiří Čejka, Tim Lucas, Joseph Hriljac, Ana Pinar, Russell Edward Morris

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Abstract

The 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.
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Original languageEnglish
Pages (from-to)14124-14130
Number of pages7
JournalDalton Transactions
Volume45
Issue number36
Early online date10 Aug 2016
DOIs
Publication statusPublished - 28 Sep 2016

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