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Combined NMR and X-ray diffraction study of structural aspects, dynamics and charge ordering mechanism in LixVOPO4.2H2O intercalation compounds.
Solid State Nuclear Magnetic Resonance ( IF 3.2 ) Pub Date : 2019-10-22 , DOI: 10.1016/j.ssnmr.2019.101623
R Boulé 1 , C Kouvatas 1 , C Roiland 1 , T Bataille 1 , V Alonzo 1 , E Le Fur 1 , L Le Pollès 1
Affiliation  

We carried out a detailed investigation of the local ordering and dynamics of the lithium intercalation in paramagnetic LixVOPO4.2H2O (with 0 < x ≤ 1) materials.

This question was addressed using a combination of X-ray diffraction, 31P and 7Li MAS NMR experiments. We first studied the structure of the fully ordered end-member of the series, Li1VOPO4.2H2O, revisiting the X-ray single crystal diffraction data on the basis of the information provided by 31P MAS NMR. We then carried out 7Li MAS and exchange NMR experiments and 31P MAS experiments on the polycrystalline powders obtained after partial lithium insertion in VOPO4.2H2O phases. These experiments evidenced an unexpected ageing of the material related with lithium dynamics between the VOPO4 layers and a V4+/V5+ charge ordering mechanism within the layers.



中文翻译:

结合NMR和X射线衍射研究LixVOPO4.2H2O插层化合物的结构,动力学和电荷有序机制。

我们进行了锂嵌入在顺磁性Li的局部有序和动力学的详细调查X VOPO 4 ·2H 2 O(0 <X≤1)的材料。

通过结合X射线衍射,31 P和7 Li MAS NMR实验解决了这个问题。我们首先研究了一系列的完全有序端构件的结构中,李1 VOPO 4 ·2H 2 O,重新考虑提供的信息的基础上,X射线单晶衍射数据31 P MAS NMR。然后,我们进行了7个栗MAS和交换NMR实验和31个上在VOPO局部锂插入后所得的多晶粉末P MAS实验4 ·2H 2O相。这些实验证明了与VOPO 4层之间的锂动力学以及层内的V 4+ / V 5+电荷有序机制有关的材料的意外老化。

更新日期:2019-10-22
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