A New Superionic Plastic Polymorph of the Na+ Conductor Na3PS4,ACS Materials Letters

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A New Superionic Plastic Polymorph of the Na+ Conductor Na3PS4
ACS Materials Letters ( IF 9.6 ) Pub Date : 2019-11-11 , DOI: 10.1021/acsmaterialslett.9b00322
Theodosios Famprikis _{1,

2,

3} , James A. Dawson _{2,

3} , François Fauth ₄ , Oliver Clemens ₅ , Emmanuelle Suard ₆ , Benoit Fleutot ₁ , Matthieu Courty ₁ , Jean-Noël Chotard ₁ , M. Saiful Islam _{2,

3} , Christian Masquelier _{1,

3,

7}

Affiliation

Na₃PS₄ is one of the most promising Na⁺ conductors, relevant for applications that can leverage its high ionic conductivity, such as solid-state batteries. Currently, two crystalline phases of the material have been identified, and it has been thought to melt above 500 °C. In contrast, based on diffraction, ab initio simulations, impedance spectroscopy, and thermal analysis, we show that Na₃PS₄ remains solid above this temperature and transforms to a third polymorph, γ, exhibiting fast-ion conduction and an orthorhombic crystal structure. We show that the fast Na⁺-conduction is associated with rotational motion of the thiophosphate polyanions pointing to a plastic crystal. These findings are of major importance for the development and understanding of new polyanion-based solid electrolytes.

中文翻译：

Na ⁺导体Na ₃ PS _4的一种新的超离子塑料多晶型。

Na ₃ PS ₄是最有前途的Na ⁺导体之一，与可利用其高离子电导率的应用（例如固态电池）相关。目前，已经确定了该材料的两个结晶相，并且据认为在高于500°C的温度下会熔化。相反，基于衍射，从头算模拟，阻抗谱和热分析，我们显示Na ₃ PS ₄在该温度以上仍保持固态，并转变为第三多晶型物γ，表现出快速离子传导和正交晶体结构。我们证明快钠⁺-传导与指向塑料晶体的硫代磷酸酯聚阴离子的旋转运动有关。这些发现对于开发和理解新的基于聚阴离子的固体电解质具有重要意义。

更新日期：2019-11-11

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