Crystal Structure and Nuclear Density Distribution of LiCo1/3Ni1/3Mn1/3O2 Analyzed by Rietveld/Maximum Entropy Method
Crystal Structure and Nuclear Density Distribution of LiCo1/3Ni1/3Mn1/3O2 Analyzed by Rietveld/Maximum Entropy Method
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DOI：
10.1111/j.1551-2916.2010.03688.x
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发表时间：
2010-08
影响因子：
3.9
通讯作者：
N. Igawa;T. Taguchi;H. Fukazawa;H. Yamauchi;W. Utsumi
中科院分区：
文献类型：
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作者：
N. Igawa;T. Taguchi;H. Fukazawa;H. Yamauchi;W. Utsumi
对LiCo 1/3 Ni 1/3 Mn 1/3 o2进行了中子粉末衍射测量，利用Rietveld细化和最大熵法（MEM）分析了晶体结构和散射密度分布，估计了Li扩散途径。Rietveld细化表明其结构与licoo2基本相同，为R-3m空间群，Li和O主要占据3a和6c位点，Co、Ni和Mn随机占据3b位点。大约4%的Li和Ni原子交换了它们原来的位置（3a和3b），分别占据了3b和3a。基于MEM分析，我们推测Li原子在（001），（003）和（00-3）平面上移动，并通过这些平面上的3a-9e-3a位点扩散。
The neutron powder diffraction measurement of LiCo 1/3 Ni 1/3 Mn 1/3 O 2 was carried out and the crystal structure and scattering density distribution were analyzed by Rietveld refinement and the maximum entropy method (MEM) to estimate the Li diffusing pathway. Rietveld refinement showed that the structure was basically the same as LiCoO 2 : a R-3m space group, with Li and O mainly occupying the 3a and 6c sites, and Co, Ni, and Mn randomly occupying the 3b site. Approximately 4% of the Li and Ni atoms exchanged their original sites (3a and 3b) to occupy 3b and 3a, respectively. Based on MEM analyses, we surmise that Li atoms moved on the (001), (003), and (00-3) planes and diffused through the 3a-9e-3a sites on these planes.