Unité de Catalyse et de Chimie du Solide, UCCS, CNRS UMR8181, Université Lille Nord de France, 59655 Villeneuve d'Ascq, France.
J Am Chem Soc. 2011 Aug 10;133(31):11900-3. doi: 10.1021/ja204321y. Epub 2011 Jul 19.
The structure of the fully ordered α-Na(3)Ti(2)(PO(4))(3) NASICON compound was elucidated using high-quality single-crystal data. The cation/vacancy distribution forms a homogeneous 3D arrangement and could represent the absolute cationic ordering available in the full Na(3)M(2)(PO(4))(3) series, as verified for M = Fe. For M = Ti, the reversible α → γ transition was observed at 85 °C, leading to the standard disordered R ̅3c γ model. Through JPDF analysis, the most probable Na(+) zigzag M(2)-M(1) diffusion scheme was directly deduced using our accurate crystallographic data.
使用高质量的单晶数据阐明了完全有序的α-Na(3)Ti(2)(PO(4))(3) NASICON 化合物的结构。阳离子/空位分布形成均匀的 3D 排列，可以代表完整的 Na(3)M(2)(PO(4))(3) 系列中可用的绝对阳离子有序，这已通过 M = Fe 得到验证。对于 M = Ti，在 85°C 观察到可逆的 α → γ 转变，导致标准无序 R ̅3c γ 模型。通过 JPDF 分析，使用我们准确的晶体学数据直接推导出最可能的 Na(+)锯齿形 M(2)-M(1)扩散方案。
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