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 R3-m to X-ray diffraction intensity of planes(hkl) in LiMeO_2,a or 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.