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Combined PDF and Rietveld studies of ADORable zeolites and the disordered intermediate IPC-1P
Authors:
Samuel A.
Morris
(aEastChem School of Chemistry, University of St Andrews)
,
Paul S.
Wheatley
(University of St Andrews)
,
Miroslav
Položij
(Charles University in Prague)
,
Petr
Nachtigall
(Charles University in Prague)
,
Pavla
Eliášová
(Charles University in Prague)
,
Jiří
Čejka
(J. Heyrovský Institute of Physical Chemistry)
,
Tim C.
Lucas
(University of Birmingham)
,
Joseph A.
Hriljac
(University of Birmingham)
,
Ana B.
Pinar
(Laboratory of Crystallography, ETH Zurich)
,
Russell E.
Morris
(University of St Andrews)
Co-authored by industrial partner:
No
Type:
Journal Paper
Journal:
Dalton Trans.
, VOL 45
, PAGES 14124 - 14130
State:
Published (Approved)
Published:
August 2016
Diamond Proposal Number(s):
10085
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.
Subject Areas:
Materials,
Earth Science
Instruments:
I11-High Resolution Powder Diffraction
,
I15-Extreme Conditions
Other Facilities: MS Powder beamline at the Swiss Light Source