High-resolution X-ray diffraction, DIFFaX, NMR and first principles study of disorder in the Li2MnO3-Li[Ni1/2Mn1/2]O2 solid solution
High-resolution X-ray diffraction, DIFFaX, NMR and first principles study of disorder in the Li2MnO3-Li[Ni1/2Mn1/2]O2 solid solution
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DOI：
10.1016/j.jssc.2005.05.027
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发表时间：
2005-09-01
影响因子：
3.3
通讯作者：
Grey, CP
中科院分区：
文献类型：
--
作者：
Bréger, J;Jiang, M;Grey, CP
Li[Li（1-2x）/3 NixMn 2/3-x/3]O-2的X射线衍射图案显示出由于过渡金属（Ni、Mn和Li）层的Li 2 MnO 3样排序而在20度和35度之间的反射，20（CuK α）。这种排列很少是完美的，导致这些反射的强度特征变宽和变化。Li_2MnO_3的Li-6 MAS NMR研究表明，[Li_（1/3）Mn_（2/3）]层具有良好的有序性，无序是由于层在c方向上的堆叠引起的。使用DIFFaX对Li 2 MnO 3 XRD数据进行建模并提取堆垛层错频率。结果表明，即使是良好有序的阳离子层可能只显示弱或没有超结构反射，如果有没有或很少的c方向的有序。(c)2005年爱思唯尔公司All rights reserved.
X-ray diffraction patterns of Li[Li(1-2x)/3NixMn2/3-x/3]O-2 show reflections between 20 degrees and 35 degrees, 20 (CuK alpha) due to Li2MnO3-like ordering of the transition metal (Ni, Mn and Li) layers. The ordering is rarely perfect, resulting in characteristic broadening and changes in the intensities of these reflections. Li-6 MAS NMR studies of Li2MnO3 show that the [Li1/3Mn2/3] layers are well ordered, the disorder arising from the stacking of the layers in the c-direction. DIFFaX was used to model the Li2MnO3 XRD data and extract the stacking fault frequency. The results show that even well-ordered cation layers may show only weak or no superstructure reflections, if there is no or little ordering in the c-direction. (c) 2005 Elsevier Inc. All rights reserved.