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The chemical bonds and lithium diffusion of La4/3−yLi3yTi2O6 (y = 0.21) were investigated by using the DV-Xα cluster method. The cluster model used is the formula La8Li2Ti2O11. A Li ion was moved on the ab plane at z = 1/2. The Na ion was moved along the x axis in the cluster model La8Na2Ti2O11 for comparison. The total bond overlap population (BOP) between the moving Li ion and the other ions was...
The chemical shifts of 7Li MAS nuclear magnetic resonance spectra in La4/3−yLi3yTi2O6 (LLTO) showed negative values and decreased with increasing lithium concentration. The chemical shifts were interpreted by Pople’s theory in which the 7Li chemical shifts were due to the local paramagnetic currents of the closest oxygen ions. Lattice parameters and coordination of oxygen were obtained by Rietveld...
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