Journal
ADVANCED FUNCTIONAL MATERIALS
Volume 29, Issue 37, Pages -Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adfm.201904232
Keywords
concerted ion migration; ionic conductivity; LiTaSiO5; solid electrolytes
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Funding
- National Natural Science Foundation of China [51672096]
- China Postdoctoral Science Foundation [2018M640695]
- Australian Research Council (ARC) [FT160100251]
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Owing to the nonleakage and incombustibility, solid electrolytes are crucial for solving the safety issues of rechargeable lithium batteries. In this work, a new class of solid electrolyte, acceptor-doped LiTaSiO5, is designed and synthesized based on the concerted migration mechanism. When Zr4+ is doped to the Ta5+ sites in LiTaSiO5, the high-energy lattice sites are partly occupied by the introduced lithium ions, and the lithium ions at those sites interact with the lithium ions placed in the low-energy sites, thereby favoring the concerted motion of lithium ions and lowering the energy barrier for ion transport. Therefore, the concerted migration of lithium ions occurs in Zr-doped LiTaSiO5, and a 3D lithium-ion diffusion network is established with quasi-1D chains connected through interchain channels. The lithium-ion occupation, as revealed by ab initio calculations, is validated by neutron powder diffraction. Zr-doped LiTaSiO5 electrolytes are successfully synthesized; Li1.1Ta0.9Zr0.1SiO5 shows a conductivity of 2.97 x 10(-5) S cm(-1) at 25 degrees C, about two orders of magnitude higher than that of LiTaSiO5, and it increases to 3.11 x 10(-4) S cm(-1) at 100 degrees C. This work demonstrates the power of theory in designing new materials.
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