title: Combined PDF and Rietveld studies of ADORable zeolites and the disordered intermediate IPC-1P.
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 0.1 M hydrochloric acid solution. Its structure is unsolvable 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.
authors.affiliation: EastChem School of Chemistry, University of St Andrews, St Andrews, Fife, KY16 9ST, Scotland, UK. sam28@st-andrews.ac.uk.
authors.forename: Samuel A
authors.initials: SA
authors.lastname: Morris
authors.forename: Paul S
authors.initials: PS
authors.lastname: Wheatley
authors.forename: Miroslav
authors.initials: M
authors.lastname: Položij
authors.forename: Petr
authors.initials: P
authors.lastname: Nachtigall
authors.forename: Pavla
authors.initials: P
authors.lastname: Eliášová
authors.forename: Jiří
authors.initials: J
authors.lastname: Čejka
authors.forename: Tim C
authors.initials: TC
authors.lastname: Lucas
authors.forename: Joseph A
authors.initials: JA
authors.lastname: Hriljac
authors.forename: Ana B
authors.initials: AB
authors.lastname: Pinar
authors.forename: Russell E
authors.initials: RE
authors.lastname: Morris