Investigation of the Relationship between the Structure and Conductivity of the Novel Oxide Ionic Conductor Ba3MoNbO8.5

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

doi:10.1021/acs.chemmater.7b01298

Investigation of the Relationship between the Structure and Conductivity of the Novel Oxide Ionic Conductor Ba3MoNbO8.5

Sacha Fop, Eve J. Wildman, John T. S. Irvine, Paul A. Connor, Janet M. S. Skakle, Clemens Ritter, Abbie C. McLaughlin^* (Corresponding Author)

^*Corresponding author for this work

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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.

Original language	English
Pages (from-to)	4146-4152
Number of pages	7
Journal	Chemistry of Materials
Volume	29
Issue number	9
Early online date	28 Apr 2017
DOIs	https://doi.org/10.1021/acs.chemmater.7b01298
Publication status	Published - 9 May 2017

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This document is the Accepted Manuscript version of a Published Work that appeared in final form in Chemistry of Materials, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/acs.chemmater.7b01298http://pubs.acs.org/doi/abs/10.1021/acs.chemmater.7b01298
Accepted author manuscript, 1 MBLicence: Unspecified

Abbie McLaughlin
- School of Natural & Computing Sciences, Chemistry - Personal Chair
- Centre for Energy Transition
Person: Academic
Jan Skakle
- School of Natural & Computing Sciences, Physics - Personal Chair
Person: Academic

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@article{b3661e8fe06147e196f7eaebe12e1876,

title = "Investigation of the Relationship between the Structure and Conductivity of the Novel Oxide Ionic Conductor Ba3MoNbO8.5",

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.",

author = "Sacha Fop and Wildman, {Eve J.} and Irvine, {John T. S.} and Connor, {Paul A.} and Skakle, {Janet M. S.} and Clemens Ritter and McLaughlin, {Abbie C.}",

note = "This research was supported by the Northern Research Partnership and the University of Aberdeen. We also acknowledge STFC-GB for provision of beamtime at the ILL. ",

year = "2017",

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doi = "10.1021/acs.chemmater.7b01298",

language = "English",

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journal = "Chemistry of Materials",

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TY - JOUR

T1 - Investigation of the Relationship between the Structure and Conductivity of the Novel Oxide Ionic Conductor Ba3MoNbO8.5

AU - Fop, Sacha

AU - Wildman, Eve J.

AU - Irvine, John T. S.

AU - Connor, Paul A.

AU - Skakle, Janet M. S.

AU - Ritter, Clemens

AU - McLaughlin, Abbie C.

N1 - This research was supported by the Northern Research Partnership and the University of Aberdeen. We also acknowledge STFC-GB for provision of beamtime at the ILL.

PY - 2017/5/9

Y1 - 2017/5/9

N2 - 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.

AB - 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.

U2 - 10.1021/acs.chemmater.7b01298

DO - 10.1021/acs.chemmater.7b01298

M3 - Article

VL - 29

SP - 4146

EP - 4152

JO - Chemistry of Materials

JF - Chemistry of Materials

SN - 0897-4756

IS - 9

ER -

Investigation of the Relationship between the Structure and Conductivity of the Novel Oxide Ionic Conductor Ba3MoNbO8.5

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