Abstract
The possible positions of H+ ions in stoichiometric crystals of lithium niobate are analyzed using computer simulation. It is shown that all hypothetical positions of H+ ions at the midpoints of the O-O bonds are unstable and must be excluded from further consideration. An analysis of the trajectories of displacement of H+ ions in the structure of LiNbO3 shows that an H+ ion is associated with one of the O2− ions of the upper oxygen face of the NbO6 octahedron and that the direction of the dipole moment of the OH− group differs only slightly from the direction of the short O-O bond.
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Translated from Kristallografiya, Vol. 48, No. 4, 2003, pp. 594–597.
Original Russian Text Copyright © 2003 by Yevdokimov, Yatsenko.
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Yevdokimov, S.V., Yatsenko, A.V. Investigation of the localization of H+ ions in stoichiometric LiNbO3 . Crystallogr. Rep. 48, 542–546 (2003). https://doi.org/10.1134/1.1595175
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DOI: https://doi.org/10.1134/1.1595175