Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol.341, 1057-1062, 2000
Disordered distribution of K+ ions interlayered in KxTi2-x/3Lix/3O4(x=0.8)
An integrated software system, REMEDY, has been developed for MEMbased whole-pattern fitting. REMEDY was applied to the determination of the crystal structure and electron densities for KxTi2-x/3Lix/3O4 (x = 0.8). We have successfully revealed the positional disorder of K+ ions between Ti2-x/3Lix/3O4 layers consisting of edge-sharing (Ti,Li)O-6 octahedra. Possible incorporation of residual water molecules is also suggested.
Keywords:X-ray powder diffraction;Rietveld method;maximum-entropy method;whole-pattern fitting;positional disorder;electron density