Na11Sn2PS12: a new solid state sodium superionic conductor. Issue 1 (12th December 2017)

• Record Type: Journal Article
• Authors: Zhang, Z.; Ramos, E.; Lalère, F.; Assoud, A.; Kaup, K.; Hartman, P.; Nazar, Linda F.
• Is Part Of: Energy & environmental science. Volume 11:Issue 1(2018)
• Page Start: 87
• Page End: 93
• Publication Date: 2017-12-12
• Subjects: Energy conversion -- Periodicals; Fuel switching -- Periodicals; Environmental sciences -- Periodicals; Environmental chemistry -- Periodicals; 333.79
• DOI: 10.1039/c7ee03083e
• Languages: English
• ISSNs: 1754-5692

Abstract

Abstract : Elucidation of the structure of a new sodium superionic conductor, Na11 Sn2 PS12 via single crystal XRD and AIMD simulations reveal isotropic 3D Na + -ion conduction pathways. Abstract : We report a new sodium superionic conductor, Na11 Sn2 PS12, 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.