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

DOI: 10.1039/C6DT02612E

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