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

Published online by Cambridge University Press:  17 March 2015

G. F. Ortiz
Affiliation:
Inorganic Chemistry Laboratory, University of Córdoba, Campus of Rabanales, Marie Curie Building, Cordoba E-14071, Spain
M C. López
Affiliation:
Inorganic Chemistry Laboratory, University of Córdoba, Campus of Rabanales, Marie Curie Building, Cordoba E-14071, Spain
M.E. Arroyo-de Dompablo
Affiliation:
Departamento de Química Inorgánica, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040 Madrid, Spain
José L. Tirado
Affiliation:
Inorganic Chemistry Laboratory, University of Córdoba, Campus of Rabanales, Marie Curie Building, Cordoba E-14071, Spain
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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 x10−6 and 1.5 x10−5 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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Articles
Copyright
Copyright © Materials Research Society 2015 

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References

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