Na11Sn2PS12: a new solid state sodium superionic conductor

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 si...

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Bibliographic Details
Published in:Energy & environmental science 2018-01, Vol.11 (1), p.87-93
Main Authors: Zhang, Z, Ramos, E, Lalère, F, Assoud, A, Kaup, K, Hartman, P, Nazar, Linda F
Format: Article
Language:English
Subjects:
Conduction
Conductors
Crystal structure
Crystallography
Diffraction
Ion currents
Ionic mobility
Lattice vacancies
Molecular dynamics
Single crystals
Sodium
Sulfur
X-ray diffraction
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Summary: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.
ISSN:1754-5692
1754-5706
DOI:10.1039/c7ee03083e