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Royal Society of Chemistry, RSC Advances, 20(13), p. 13786-13797, 2023
DOI: 10.1039/d3ra01772a
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Neutron diffraction and DFT studies of oxygen defect and transport in higher-order Ruddlesden–Popper phase materials
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Abstract
The plot of formation energy for oxygen vacancies at the O1–O5 sites in the Bmab primitive cell structures of La4Ni3O10, La2Pr2Ni3O10 and Pr4Ni3O10, showing oxygen vacancies prefer O1, O2 and O3 crystallographic sites in perovskite layers.