Sodium Ion Transport Mechanisms in Antiperovskite Electrolytes Na3OBr and Na4OI2: An in Situ Neutron Diffraction Study

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• 作者：Jinlong Zhu ; Yonggang Wang ; Shuai Li ; John W. Howard ; Jörg Neuefeind ; Yang Ren ; Hui Wang ; Chengdu Liang ; Wenge Yang ; Ruqiang Zou ; Changqing Jin ; Yusheng Zhao
• 刊名：Inorganic Chemistry
• 出版年：2016
• 出版时间：June 20, 2016
• 年：2016
• 卷：55
• 期：12
• 页码：5993-5998
• 全文大小：496K
• 年卷期：0
• ISSN：1520-510X

文摘

Na-rich antiperovskites are recently developed solid electrolytes with enhanced sodium ionic conductivity and show promising functionality as a novel solid electrolyte in an all solid-state battery. In this work, the sodium ionic transport pathways of the parent compound Na₃OBr, as well as the modified layered antiperovskite Na₄OI₂, were studied and compared through temperature-dependent neutron diffraction combined with the maximum entropy method. In the cubic Na₃OBr antiperovskite, the nuclear density distribution maps at 500 K indicate that sodium ions hop within and among oxygen octahedra, and Br^– ions are not involved. In the tetragonal Na₄OI₂ antiperovskite, Na ions, which connect octahedra in the ab plane, have the lowest activation energy barrier. The transport of sodium ions along the c axis is assisted by I^– ions.