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Publication Detail
Isomorphism between ice and silica
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Tribello GA, Slater B, Zwijnenburg MA, Bell RG
  • Publisher:
    ROYAL SOC CHEMISTRY
  • Publication date:
    2010
  • Pagination:
    8597, 8606
  • Journal:
    PHYS CHEM CHEM PHYS
  • Volume:
    12
  • Issue:
    30
  • Print ISSN:
    1463-9076
  • Language:
    EN
  • Keywords:
    CLATHRATE HYDRATE STRUCTURE, ZEOLITE-TYPE, INTERATOMIC POTENTIALS, STRUCTURAL LINKS, FRAMEWORKS, WATER, PHASES, SIO2, ENUMERATION, SIMULATION
  • Addresses:
    Slater, B
    UCL
    Thomas Young Ctr
    London
    WC1H 0AJ
    England

    ETHZ Zurich
    Dept Chem & Appl Biosci
    C-6900
    Lugano
    Switzerland

    Univ Barcelona
    Dept Quim Fis
    E-08028
    Barcelona
    Spain

    Univ Barcelona
    Inst Recerca Quim Teor & Computac
    E-08028
    Barcelona
    Spain
Abstract
Both ice and silica crystallize into solid-state structures composed of tetrahedral building units that are joined together to form an infinite four-connected net. Mathematical considerations suggest that there is a vast number of such nets and thus potential crystal structures. It is therefore perhaps surprising to discover that, despite the differences in the nature of interatomic interactions in these materials, a fair number of commonly observed ice and silica phases are based on common nets. Here we use computer simulation to investigate the origin of this symmetry between the structures formed for ice and silica and to attempt to understand why it is not complete. We start from a comparison of the dense phases and then move to the relationship between the different open (zeolitic and clathratic) structures formed for both materials. We show that there is a remarkably strong correlation between the energetics of isomorphic silica and water ice structures and that this correlation arises because of the strong link between the total energy of a material and its local geometric features. Finally, we discuss a number of as yet unsynthesized low-energy structures which include a phase of ice based on quartz, a silica based on the structure of ice VI, and an ice clathrate that is isomorphic to the silicate structure nonasil.
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