Na11Sn2PS12: a new solid state sodium superionic conductor

被引：236
作者：
Zhang, Z. [1 ,2 ]
Ramos, E. [1 ,2 ]
Lalere, F. [1 ,2 ]
Assoud, A. [1 ,2 ]
Kaup, K. [1 ,2 ]
Hartman, P. [3 ]
Nazar, Linda F. [1 ,2 ]
机构：
[1] Univ Waterloo, Dept Chem, Dept Chem Engn, Waterloo, ON N2L 3G1, Canada
[2] Univ Waterloo, Waterloo Inst Nanotechnol, Waterloo, ON N2L 3G1, Canada
[3] BASF SE, Ludwigshafen, Germany
来源：
ENERGY & ENVIRONMENTAL SCIENCE | 2018年 / 11卷 / 01期
关键词：
DYNAMICS; DIFFUSION; DESIGN; SI;
D O I：
10.1039/c7ee03083e
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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.
引用
收藏
页码：87 / 93
页数：7
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