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Investigation of the relationship between the structure and conductivity of the novel oxide ionic conductor Ba3MoNbO8.5

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Sacha Fop, Eve J. Wildman, John T. S. Irvine, Paul A. Connor, Janet M. S. Skakle, Clemens Ritter, Abbie C. McLaughlin

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Abstract

A variable temperature neutron diffraction study of the novel oxide ion conductor Ba3MoNbO8.5 has been performed between 25 and 600 °C. Nonmonotonic behavior of the cell parameters, bond lengths, and angles are observed indicating a structural rearrangement above 300 °C. The oxygen/vacancy distribution changes as the temperature increases so that the ratio of (Mo/Nb)O4 tetrahedra to (Mo/Nb)O6 octahedra increases upon heating above 300 °C. A strong correlation between the oxide ionic conductivity and the number of (Mo/Nb)O4 tetrahedra within the average structure of Ba3MoNbO8.5 is observed. The increase in the number of (Mo/Nb)O4 tetrahedra upon heating from 300-600 °C most likely offers more low energy transition paths for transport of the O2- ions enhancing the conductivity. The unusual structural rearrangement also results in relaxation of Mo(1)/Nb(1) and Ba(2) away from the mobile oxygen, increasing the ionic conductivity. The second order Jahn-Teller effect most likely further enhances the distortion of the MO4/MO6 polyhedra as distortions created by both electronic and structural effects are mutually supportive.

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Original languageEnglish
Pages (from-to)4146-4152
Number of pages7
JournalChemistry of Materials
Volume29
Issue number9
Early online date20 Apr 2017
DOIs
StatePublished - 9 May 2017

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