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Issue 27, 2019
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Ne- and O2-filled ice XVII: a neutron diffraction study

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Deuterated ice XVII, a metastable solid water polymorph, was filled with Ne and O2 at p ≈ 100 kPa and studied by in situ neutron diffraction (ILL, France). Powder patterns were collected in the ranges of 20–50 K (Ne) and 4.6–90 K (O2). Rietveld refinement and difference Fourier techniques showed that the gas molecules were located inside the hexagonal channels of the host ice. Both Ne atoms and O2 molecules are arranged in a spiral-like configuration off the channel axis, preserving the P6122 symmetry of the host in the case of Ne, but reducing it to P61 in O2. A larger Ne absorption compared to Ne-filled ice II is observed, which is consistent with longer host–guest contacts producing smaller hydrophobic repulsion. In O2-filled ice XVII, instead, short O–D distances (2.37 Å) have attractive character and stabilize the structure.

Graphical abstract: Ne- and O2-filled ice XVII: a neutron diffraction study

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Article information

19 Apr 2019
05 Jun 2019
First published
05 Jun 2019

Phys. Chem. Chem. Phys., 2019,21, 14671-14677
Article type

Ne- and O2-filled ice XVII: a neutron diffraction study

M. Catti, L. del Rosso, L. Ulivi, M. Celli, F. Grazzi and T. C. Hansen, Phys. Chem. Chem. Phys., 2019, 21, 14671
DOI: 10.1039/C9CP02218J

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