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

Research output: Contribution to journalArticle

Authors

  • Samuel A. Morris
  • Paul S. Wheatley
  • Miroslav Polozij
  • Petr Nachtigall
  • Pavla Eliasova
  • Jiri Cejka
  • Timothy C. A. Lucas
  • Anna B. Pinar
  • Russell E. Morris

Colleges, School and Institutes

External organisations

  • University of St Andrews
  • CHARLES UNIVERSITY IN PRAGUE
  • J. Heyrovsky Institute of Physical Chemistry; Academy of Sciences of the Czech Republic
  • Laboratory of Crystallography

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.

Details

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