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Structural characterization of ice XIX as the second polymorph related to ice VI

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Listed:
  • Tobias M. Gasser

    (University of Innsbruck)

  • Alexander V. Thoeny

    (University of Innsbruck)

  • A. Dominic Fortes

    (Harwell Science and Innovation Campus)

  • Thomas Loerting

    (University of Innsbruck)

Abstract

Ice polymorphs usually appear as hydrogen disorder-order pairs. Ice VI has a wide range of thermodynamic stability and exists in the interior of Earth and icy moons. Our previous work suggested ice β-XV as a second polymorph deriving from disordered ice VI, in addition to ice XV. Here we report thermal and structural characterization of the previously inaccessible deuterated polymorph using ex situ calorimetry and high-resolution neutron powder diffraction. Ice β-XV, now called ice XIX, is shown to be partially antiferroelectrically ordered and crystallising in a √2×√2×1 supercell. Our powder data recorded at subambient pressure fit best to the structural model in space group $$P\bar 4$$ P 4 ¯ . Key to the synthesis of deuterated ice XIX is the use of a DCl-doped D2O/H2O mixture, where the small H2O fraction enhances ice XIX nucleation kinetics. In addition, we observe the transition from ice XIX to its sibling ice XV upon heating, which proceeds via a transition state (ice VI‡) containing a disordered H-sublattice. To the best of our knowledge this represents the first order-order transition known in ice physics.

Suggested Citation

  • Tobias M. Gasser & Alexander V. Thoeny & A. Dominic Fortes & Thomas Loerting, 2021. "Structural characterization of ice XIX as the second polymorph related to ice VI," Nature Communications, Nature, vol. 12(1), pages 1-10, December.
    • Handle: RePEc:nat:natcom:v:12:y:2021:i:1:d:10.1038_s41467-021-21161-z
    DOI: 10.1038/s41467-021-21161-z
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    Cited by:

    1. Liang, Yunhang & Bi, Xueqing & Zhao, Yunlong & Tian, Runnan & Zhao, Peihe & Fang, Wenjing & Liu, Bing, 2024. "Rapid decomposition of methane hydrates induced by terahertz bidirectional pulse electric fields," Energy, Elsevier, vol. 286(C).
    2. Sigbjørn Løland Bore & Francesco Paesani, 2023. "Realistic phase diagram of water from “first principles” data-driven quantum simulations," Nature Communications, Nature, vol. 14(1), pages 1-10, December.

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