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

The plot of formation energy for oxygen vacancies at the O1–O5 sites in the Bmab primitive cell structures of La 4 Ni 3 O 10 , La 2 Pr 2 Ni 3 O 10 and Pr 4 Ni 3 O 10 , showing oxygen vacancies prefer O1, O2 and O3 crystallographic sites in perovskite layers.