Cation mixing (Li0.5Fe0.5)2SO4F cathode material for lithium-ion batteries

doi:10.1088/1674-1056/20/12/126101

Abstract We study the crystal structure of a triplite-structured (Li_0.5Fe_0.5)SO₄F with full Li⁺/Fe2⁺ mixing. This promising polyanion cathode material for lithium-ion batteries operates at 3.9 V versus Li⁺/Li with a theoretical capacity of 151 mAh/g. Its unique cation mixing structure does not block the Li⁺ diffusion and results in a small lattice volume change during the charge/discharge process. The calculations show that it has a three-dimensional network for Li-ion migration with an activation energy ranging from 0.53 eV to 0.68 eV, which is comparable with that in LiFePO₄ with only one-dimensional channels. This work suggests that further exploring cathode materials with full cation mixing for Li-ion batteries will be valuable.

Keywords: lithium-ion battery cathode material triplite cation mixing

Received: 12 October 2011
Revised: 21 October 2011
Accepted manuscript online:

PACS:	61.66.-f	(Structure of specific crystalline solids)
	66.10.Ed	(Ionic conduction)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	82.47.Aa	(Lithium-ion batteries)

Fund: Project supported by the National High Technology Research and Development Program of China (Grant No. 2009AA033101).

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Sun Yang(孙洋), Liu Lei(刘磊), Dong Jin-Ping(董金平), Zhang Bin(张斌), and Huang Xue-Jie(黄学杰) Cation mixing (Li_0.5Fe_0.5)₂SO₄F cathode material for lithium-ion batteries 2011 Chin. Phys. B 20 126101

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Cation mixing (Li0.5Fe0.5)2SO4F cathode material for lithium-ion batteries

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Cation mixing (Li_0.5Fe_0.5)₂SO₄F cathode material for lithium-ion batteries