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Cation mixing (Li0.5Fe0.5)2SO4F cathode material for lithium-ion batteries |
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)† |
Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China |
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Abstract We study the crystal structure of a triplite-structured (Li0.5Fe0.5)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.
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Received: 12 October 2011
Revised: 21 October 2011
Accepted manuscript online:
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PACS:
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61.66.-f
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(Structure of specific crystalline solids)
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66.10.Ed
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(Ionic conduction)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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82.47.Aa
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(Lithium-ion batteries)
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Fund: Project supported by the National High Technology Research and Development Program of China (Grant No. 2009AA033101). |
Cite this article:
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 (Li0.5Fe0.5)2SO4F cathode material for lithium-ion batteries 2011 Chin. Phys. B 20 126101
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