Defect clusters in titanium-substituted spinel-related lithium ferrite Original Research Article

The cation distribution in spinel-related titanium-substituted lithium ferrite, Li0.5+0.5xFe2.5−1.5xTixO4 has been explored using interatomic potential and ab initio calculations. The results suggest that the cation distribution with Ti4+ substituting for Fe3+ on octahedral B sites and excess Li+ substituting for Fe3+ on tetrahedral A sites is stabilised by the formation of clusters of two octahedrally coordinated Ti4+ ions and one tetrahedrally coordinated Li+ ion linked through a common oxygen.