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Chemically feasible hypothetical crystalline networks

Nature Materials volume 3, pages 234238 (2004) | Download Citation

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Abstract

Our systematic enumeration1 of 4-connected crystalline networks (that is, networks in which each atom is connected to exactly four neighbours) used recent advances in tiling theory2 to evolve over 900 topologies. The results are relevant to the structures of zeolites and other silicates, aluminophosphates (AlPOs), oxides, nitrides, chalcogenides, halides, carbon networks, and even to polyhedral bubbles in foams. Given their importance as molecular sieves, ion exchangers, catalysts and catalyst supports, we have applied the results to microporous aluminosilicates and aluminophosphates (zeolites). Zeolite chemistry has to date produced 152 distinct types of structure. However, it was always clear that although many further structures can be synthesised, only a fraction of the mathematically generated networks would be chemically feasible (many are 'strained' frameworks requiring unrealistic bond lengths and bond angles), and that an effective 'filtering' process is needed to identify the most plausible frameworks. Here, we describe the use of computational chemistry methods to calculate optimized structural parameters, framework energies relative to α-quartz, volumes accessible to sorption, and X-ray diffraction patterns for systematically enumerated hypothetical 4-connected crystalline frameworks. Structures were treated as silica polymorphs with the empirical formula SiO2, and their energies were minimized.

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Acknowledgements

We are grateful to the Engineering and Physical Sciences Research Council (EPSRC; UK) and the Leverhulme trust for support, and to the Portuguese Foundation for Science and Technology (FCT) for the PhD scholarship No. SFRH/BD/3024/2000 to F.A.A.P.

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Affiliations

  1. Davy-Faraday Research Laboratory, The Royal Institution of Great Britain, 21 Albemarle Street, London W1S 4BS, UK

    • Martin D. Foster
    • , Alexandra Simperler
    •  & Robert G. Bell
  2. Wilhelm Schickard Institut für Informatik und ZBIT Zentrum für Bioinformatik, Universität Tübingen, Sand 14, D-72072 Tübingen, Germany

    • Olaf Delgado Friedrichs
  3. Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK

    • Filipe A. Almeida Paz
    •  & Jacek Klinowski

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The authors declare no competing financial interests.

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Correspondence to Robert G. Bell or Jacek Klinowski.

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https://doi.org/10.1038/nmat1090

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