Structure and electron density analysis of oxide spinel LiTi2O4 Original Research Article

The structure and electron density distribution of the superconducting spinel LiTi2O4 have been studied by the maximum entropy method using single crystal X-ray diffraction data at 293 K. The structure refinement confirmed the normal spinel cation distribution, Cubic, Fd-3m, a=8.4067(5) Å, and oxygen parameter u=0.26280(8). From the results of the MEM analysis using 228 independent reflections in the range of the strong covalent bonding was clearly found between Ti and O atoms, while no bonding was observed around Li atoms. We also calculated the electron density of the cubic spinel LiTi2O4 using first principles full-potential linearized augmented-plane-wave method. The electron density obtained experimentally is in good agreement with the theoretical one.