Defect clusters in titanium-substituted spinel-related lithium ferrite

Widatallah, H.M. and Moore, E.A. (2004). Defect clusters in titanium-substituted spinel-related lithium ferrite. Journal of Physics and Chemistry of Solids, 65(10) pp. 1663–1667.

DOI: https://doi.org/10.1016/j.jpcs.2004.04.002

Abstract

The cation distribution in spinel-related titanium-substituted lithium ferrite, Li_0.5+0.5xFe_2.5−1.5xTi_xO₄ 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.

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