LiMeO_2材料中锂和镍原子混排的模拟和实验研究

Simulation and Experimental Study on Mixed Arrange of Li/Ni Atoms in LiMeO_2 Materials

在分析R3-m(No.166)中3a位和3b位原子对各(hkl)晶面结构因子的贡献时发现,它们有相加和相减关系.成相加关系的衍射线强度与混合占位参数X无关,而为相减关系的衍射线强度随混合占位参数X明显变化.因此,提出用相加和相减两线条的衍射积分强度比的新方法来研究这类材料中Li、Ni的晶体学占位问题.获得(I003/I104)1/2、(I101/I012)1/2、(I101/I104)1/2与混合占位参数X均为线性关系.反之,由实验测得实际样品的衍射积分强度比(I003/I104)1/2、(I101/I012)1/2、(I101/I104)1/2,用线性关系计算求得对应的混合占位参数X.

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 ＂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.