We report a new sodium superionic conductor, Na₁₁Sn₂PS₁₂, that crystallizes in an unprecedented three-dimensional structure type and exhibits an ionic conductivity of 1.4 mS cm⁻¹, with a very low activation energy barrier for Na-ion mobility of 0.25 eV. A combination of structural elucidation via single crystal X-ray diffraction and ab initio molecular dynamics simulations show that Na⁺-ion conduction pathways flow through equi-energetic sodium–sulfur octahedra interconnected by partial vacancy cross-over sites in all crystallographic dimensions, providing an understanding of the underlying isotropic 3D fast-ion conduction in this material.

中文翻译：

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Na ₁₁ Sn ₂ PS ₁₂：一种新型固态钠超离子导体†

我们报道了一种新的钠超离子导体Na ₁₁ Sn ₂ PS ₁₂，它以前所未有的三维结构类型结晶，并显示出1.4 mS cm ^-1的离子电导率，而Na离子迁移率的激活能垒非常低。 0.25 eV。通过单晶X射线衍射进行结构阐明和从头算分子动力学模拟的结合显示，Na ⁺离子传导途径流经等能量的钠-硫八面体，在所有晶体学尺寸上均由部分空位交叉位点互连。了解这种材料的基本各向同性3D快速离子传导性。