A high resolution neutron powder diffraction study of D2O ice XI (original) (raw)
Research Article| June 22 1996
School of Physics and Space Research, The University of Birmingham, Birmingham B15 2TT, United Kingdom
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School of Physics and Space Research, The University of Birmingham, Birmingham B15 2TT, United Kingdom
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J. Chem. Phys. 104, 10008–10013 (1996)
The lattice parameters and diffraction peak profiles are presented for KOD‐doped D2O ice both in its low‐temperature ordered state (ice XI) and as a function of temperature through the transition to ice Ih at 76 K. They are compared with parallel measurements on pure D2O ice. We demonstrate that ice XI is orthorhombic, with lattice parameters _a_=4.465(3) Å, _b_=7.859(4) Å, and _c_=7.292(2) Å at 5 K, as compared with _a_=4.4974(1) Å and _c_=7.3236(1) Å for pure ice. The detransformed phase measured at 5 K has a different _c_‐lattice parameter from that of pure ice, with _a_=4.4971(1) Å and _c_=7.3182(1) Å. The transformed sample is an intimate mixture of the orthorhombic transformed phase and hexagonal untransformed ice, giving rise to elastic strain effects such that the _c_‐lattice parameter of the untransformed phase is shifted, giving _a_=4.499(1) Å and _c_=7.311(1) Å. These strain effects also produce broadening of the diffraction peaks for the transformed phase relative to those of the detransformed and pure phases. We demonstrate that the phase transition from ice XI to ice Ih is first‐order. There is a shift in _c_‐lattice parameter of the detransformed KOD ice relative to pure ice above the transition, which decreases with temperature, becoming negligible at 200 K. We suggest that this is due to local ordering in the doped ice.
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© 1996 American Institute of Physics.
1996
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