Neutron diffraction and DFT studies of oxygen defect and transport in higher-order Ruddlesden-Popper phase materials.

ABSTRACT: A series of higher-order Ruddlesden-Popper phase materials - La₃PrNi₃O_10-δ , La₂Pr₂Ni₃O_10-δ and LaPr₃Ni₃O_10-δ - were synthesised and investigated by neutron powder diffraction to understand the oxygen defect structure and propose possible pathways for oxygen transport in these materials. Further complimentary DFT calculations of the materials were performed to support the experimental analysis. All of the phases were hypostoichiometric and it was observed that the majority of the oxygen vacancies were confined to the perovskite layers, with a preference for equatorial oxygen sites. A particular preference for vacancies in O(1) and O(5) sites at high temperature

SUBMITTER: Yatoo MA 

PROVIDER: S-EPMC10160924 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature