Simulation and Experimental Study on Mixed Arrange of Li/Ni Atoms in LiMeO2 Materials

When analyzing the contributions of these atoms occupying 3a and 3b sites in R3m to X-ray diffraction intensity of planes (hkl) in LiMeO2, a “plus or minus” relationships are found. For the lines of plus relationship of the atoms to X-ray diffraction intensity has no relationship with the mixed occupying parameter X, but the minus ones do. Therefore, a novel method is proposed to study the atomic occupying problem of Li and Ni. The linear relationships between intensity ratio of (I003/I104)1/2,(I101/I012)1/2,(I101/I104)1/2 and the mixing occupation parameter X are found. Meanwhile, using the data of the ratio of integrated diffraction intensity derived by the XRD experiment, the corresponding parameter X can be obtained from the linear equations directly.