DOI: 10.1063/1.1676331. Ordered Proton Configuration in Ice II, from Single-Crystal Neutron Diffraction

Ordered Proton Configuration in Ice II, from Single-Crystal Neutron Diffraction

10.1063/1.1676331

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

D2O ice II has a fully deuteron-ordered structure in which two crystallographically independent types of water molecule form a tetrahedrally linked network of H bonds, with the deuterons lying near but not on the O···O centerlines. Orientation of the molecules is nearly, but not exactly, symmetrical in the donor O···O···O angles. The D–O–D angles (average, 105.4°) do not differ significantly from the angle in D2O vapor (104.5°) although the corresponding O···O···O angles are smaller (average, 93.8°). Agreement between D–O–D and O···O···O angles is improved about 6° (on average) by a distortion of the bond network, from symmetry R3̄c to R3̄. The approach to a match between D–O–D and O···O···O angles is only partly responsible for the existence of proton ordering in ice II. Twinning of R3̄ individuals is established by variations in certain diffraction intensities from crystal to crystal. Mean O–D bond length (0.98 Å) is slightly longer than in the vapor (0.957 Å). Variations among the individual O–D distances (range 0.95–0.01 Å) do not correlate with the H-bonded O···O distances (range 2.77–2.84 Å) and hence are probably not significant.

Bibliography

Kamb, B., Hamilton, W. C., LaPlaca, S. J., & Prakash, A. (1971). Ordered Proton Configuration in Ice II, from Single-Crystal Neutron Diffraction. The Journal of Chemical Physics, 55(4), 1934â1945.

Authors 4

Barclay Kamb (first)
Walter C. Hamilton (additional)
Sam J. LaPlaca (additional)
Anand Prakash (additional)

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Dates

Type	When
Created	21 years, 6 months ago (Feb. 4, 2004, 5:07 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 4:02 a.m.)
Indexed	2 weeks, 1 day ago (Aug. 6, 2025, 8:29 a.m.)
Issued	54 years ago (Aug. 15, 1971)
Published	54 years ago (Aug. 15, 1971)
Published Print	54 years ago (Aug. 15, 1971)

Funders 0

None

BibTeX

@article{Kamb_1971, title={Ordered Proton Configuration in Ice II, from Single-Crystal Neutron Diffraction}, volume={55}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1676331}, DOI={10.1063/1.1676331}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Kamb, Barclay and Hamilton, Walter C. and LaPlaca, Sam J. and Prakash, Anand}, year={1971}, month=aug, pages={1934–1945} }

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  "abstract": "<jats:p>D2O ice II has a fully deuteron-ordered structure in which two crystallographically independent types of water molecule form a tetrahedrally linked network of H bonds, with the deuterons lying near but not on the O\u00b7\u00b7\u00b7O centerlines. Orientation of the molecules is nearly, but not exactly, symmetrical in the donor O\u00b7\u00b7\u00b7O\u00b7\u00b7\u00b7O angles. The D\u2013O\u2013D angles (average, 105.4\u00b0) do not differ significantly from the angle in D2O vapor (104.5\u00b0) although the corresponding O\u00b7\u00b7\u00b7O\u00b7\u00b7\u00b7O angles are smaller (average, 93.8\u00b0). Agreement between D\u2013O\u2013D and O\u00b7\u00b7\u00b7O\u00b7\u00b7\u00b7O angles is improved about 6\u00b0 (on average) by a distortion of the bond network, from symmetry R3\u0304c to R3\u0304. The approach to a match between D\u2013O\u2013D and O\u00b7\u00b7\u00b7O\u00b7\u00b7\u00b7O angles is only partly responsible for the existence of proton ordering in ice II. Twinning of R3\u0304 individuals is established by variations in certain diffraction intensities from crystal to crystal. Mean O\u2013D bond length (0.98 \u00c5) is slightly longer than in the vapor (0.957 \u00c5). Variations among the individual O\u2013D distances (range 0.95\u20130.01 \u00c5) do not correlate with the H-bonded O\u00b7\u00b7\u00b7O distances (range 2.77\u20132.84 \u00c5) and hence are probably not significant.</jats:p>",
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