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Computational and Experimental investigation of Nalipoite-Li2APO4 (A = Na, K) electrolytes for Li-ion batteries

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Abstract

The potential ionic conductors Li2APO4 (A = Na, K) are investigated combining experiments and first principles calculations at the Density Functional Theory level. A high ionic conductivity of 6.5 x 10−6 and 1.5 x 10−5 S cm−1 at 25 and 70°C, respectively, is found in Nalipoite-Li2NaPO4. For this mixed phosphate the energy barriers to Li motion are calculated. The lower energy barrier (0.7 eV) implies the inter-chain diffusion of Li in the b-c plane. We predict that ionic mobility is enhanced in the isostructural Li2KPO4, with the lowest calculated energy barrier being 0.4 eV.

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acknowledgments

We thank MEC-MAT 2011-22753, MEC-CSD2007-00045, and “Junta de Andalucía” (FQM-288 and FQM-7206) financial support. Gregorio F. Ortiz is indebted to the “Ramón y Cajal” program.

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Authors and Affiliations

  1. Inorganic Chemistry Laboratory, University of Córdoba, Campus of Rabanales, Marie Curie Building, Cordoba, E-14071, Spain

    G. F. Ortiz, M C. López & José L. Tirado

  2. Departamento de Química Inorgánica, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040, Madrid, Spain

    M.E. Arroyo-de

Authors
  1. G. F. Ortiz
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  2. M C. López
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  3. M.E. Arroyo-de
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  4. José L. Tirado
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Ortiz, G.F., López, M.C., Arroyo-de, M. et al. Computational and Experimental investigation of Nalipoite-Li2APO4 (A = Na, K) electrolytes for Li-ion batteries. MRS Online Proceedings Library 1740, 37–42 (2014). https://doi.org/10.1557/opl.2015.283

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