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.
Similar content being viewed by others
References
V. Thangadurai, W. Weppner, Ionics, 8, 281 (2002).
B. Wang, B.C. Chakoumakos, B. C. Sales, B. S. Kwak and J.B. Bates, J. Solid State Chem. 115, 313 (1995).
H.C. Liu and S.K. Yen, J. Power Sources 159, 245 (2006).
G.Y. Chao and T.S. Ercit, Can. Mineral. 29, 565 (1991).
T.S Ercit, Can. Mineral. 29, 569 (1991).
M.C. López, G. Órtiz, M.E. Arroyo-de Dompablo, J.L. Tirado, Inorg. Chem. 53, 2310 (2014).
H. Xie, J.B. Goodenough and Y. Li, Y. J. Power Sources 196, 7760 (2011).
N. Matsui Solid State Ionics 57, 121 (1992).
G. Kresse and J. Joubert Phys. Rev. B 59, 1758 (1999).
G. Kresse and J Furthmuller Comput. Mater. Sci. 15, 6 (1996).
X. Yu, J.B. Bates, G.E. Jellison Jr. and F.X. Hart J. Electrochem. Soc. 144, 524 (1997).
S. Q. Zhang, S. Xie, and C.H. Chen Mater. Sci. Eng. B-Adv. Funct. Solid-State Mater. 121, (2005).
R. Murugan, V. Thangadurai, W. Weppner,. Angew. Chem. Int. Edit. 46, 7778 (2007).
V. Thangadurai, W. Weppner Ionics, 8, 281 (2002).
H. Aono, E. Sugimoto, Y. Sadaoka, N. Imanaka, G. Adachi, J. Electrochem. Soc., 137, 1023 (1990)
H. Aono, E. Sugimoto, Y. Sadaoka, N. Imanaka and G.Y. Adachi Solid State lonics 47, 257 (1991).
Y. A. Du, N.A.W. Holzwarth, Physical Review 76, 174302 (2007).
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.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
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
Published:
Issue Date:
DOI: https://doi.org/10.1557/opl.2015.283