Neutron diffraction and DFT studies of oxygen defect and transport in higher-order Ruddlesden–Popper phase materials
Mudasir A. Yatoo, Ieuan D. Seymour, Stephen J. Skinner
Abstract
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.
Topics & Concepts
Neutron diffractionOrder (exchange)Phase (matter)Materials scienceOxygenDiffractionCondensed matter physicsPowder diffractionCrystallographyChemistryPhysicsOpticsOrganic chemistryEconomicsFinanceAdvancements in Solid Oxide Fuel CellsElectronic and Structural Properties of OxidesCatalysis and Oxidation Reactions