Variable Temperature Neutron Diffraction Study of the Oxide Ion Conductor Ba3VWO8.5

Asma Gilane, Sacha Fop, Dylan Tawse, Clemens Ritter, Abbie McLaughlin* (Corresponding Author)

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)
2 Downloads (Pure)


Ba3VWO8.5 is an oxide ion conductor with a bulk conductivity of 5.0 x 10-5 S cm-1 at 600 °C. Ba3VWO8.5 is anomalous to the other Ba3M’M’’O8.5 (M’ = Nb; M’’= Mo, W) oxide ionic conductors, as it exhibits cation order with vanadium and tungsten on the M1 site only. Here we report a variable temperature neutron diffraction study of Ba3VWO8.5 that demonstrates cation order is retained up to 800 °C. We show for the first time that the structural rearrangements reported for hexagonal perovskite derivatives Ba3M’M’’O8.5 are dictated by water absorption. The significant water uptake in Ba3M’M’’O8.5 (M’ = Nb; M’’= Mo, W) arises due to the flexibility of the crystal structure, whereby upon absorption of water, a fraction of the transition metal cations moves from the M1 site to the octahedral M2 site. The results presented here demonstrate that the presence of 50% V5+ on the M1 site, which has a strong preference for tetrahedral geometry, is enough to disrupt the flexibility of the cation sublattice resulting in the ordering of the cations exclusively on the M1 site and no significant water absorption.
Original languageEnglish
Pages (from-to)1597-1602
Number of pages6
JournalInorganic Chemistry
Issue number3
Early online date11 Jan 2022
Publication statusPublished - 24 Jan 2022

Bibliographical note

We thank the UK Science and Technology Facilities Council (STFC) for provision of neutron beamtime at the ILL. This research was supported by the Leverhulme trust (RPG-2017-351 and DS-2017-073). DNT, a Leverhulme Trust Doctoral Scholar, is part of the 15 PhD scholarships of the “Leverhulme Centre for Doctoral Training in Sustainable Production of Chemicals and Materials” at the University of Aberdeen (Scotland, United Kingdom). AG is supported by the Commonwealth Scholarship

Data Availability Statement

Supporting Information
The Supporting Information is available free of charge at
Crystallographic data and figures showing Rietveld
refinement fits and TG-MS data (PDF)


  • Cations
  • Ions
  • Layers
  • Neutron diffraction
  • Oxides


Dive into the research topics of 'Variable Temperature Neutron Diffraction Study of the Oxide Ion Conductor Ba3VWO8.5'. Together they form a unique fingerprint.

Cite this