气候变化领域集成服务门户(CCPortal): Na11Sn2PS12: A new solid state sodium superionic conductor

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DOI	10.1039/c7ee03083e
	Na11Sn2PS12: A new solid state sodium superionic conductor
	Zhang Z.; Ramos E.; Lalère F.; Assoud A.; Kaup K.; Hartman P.; Nazar L.F.
发表日期	2018
ISSN	17545692
起始页码	87
结束页码	93
卷号	11 期号:1
英文摘要	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. © The Royal Society of Chemistry.
英文关键词	Activation energy; Electric conductors; Ions; Molecular dynamics; Solid electrolytes; X ray diffraction; Ab initio molecular dynamics simulation; Fast ion conduction; Ion-conduction pathways; Low-activation energy; Single crystal x-ray diffraction; Structural elucidation; Super ionic conductors; Three-dimensional structure; Single crystals; activation energy; cation; crystallography; instrumentation; mobility; simulation; sulfur; three-dimensional modeling; X-ray diffraction
语种	英语
来源期刊	Energy & Environmental Science
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/190333
作者单位	Department of Chemistry, Waterloo Institute of Nanotechnology, University of Waterloo, Waterloo, ON N2L 3G1, Canada; BASF SE, Ludwigshafen, Germany
推荐引用方式 GB/T 7714	Zhang Z.,Ramos E.,Lalère F.,et al. Na11Sn2PS12: A new solid state sodium superionic conductor[J],2018,11(1).
APA	Zhang Z..,Ramos E..,Lalère F..,Assoud A..,Kaup K..,...&Nazar L.F..(2018).Na11Sn2PS12: A new solid state sodium superionic conductor.Energy & Environmental Science,11(1).
MLA	Zhang Z.,et al."Na11Sn2PS12: A new solid state sodium superionic conductor".Energy & Environmental Science 11.1(2018).