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A New Lithium-Ion Conductor LiTaSiO5: Theoretical Prediction, Materials Synthesis, and Ionic Conductivity

Journal Article


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Abstract


  • 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 × 10−5 S cm−1

    at 25 °C, about two orders of magnitude higher than that of LiTaSiO5, and it

    increases to 3.11 × 10−4 S cm−1 at 100 °C. This work demonstrates the power

    of theory in designing new materials.

Authors


  •   Wang, Qi (external author)
  •   Wu, Jian-Fang (external author)
  •   Lu, Ziheng (external author)
  •   Ciucci, Francesco (external author)
  •   Pang, Wei Kong.
  •   Guo, Xin (external author)

Publication Date


  • 2019

Citation


  • Wang, Q., Wu, J., Lu, Z., Ciucci, F., Pang, W. & Guo, X. (2019). A New Lithium-Ion Conductor LiTaSiO5: Theoretical Prediction, Materials Synthesis, and Ionic Conductivity. Advanced Functional Materials, 29 (37), 1904232-1-1904232-9.

Scopus Eid


  • 2-s2.0-85068640401

Ro Full-text Url


  • https://ro.uow.edu.au/context/aiimpapers/article/4827/type/native/viewcontent

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/3772

Start Page


  • 1904232-1

End Page


  • 1904232-9

Volume


  • 29

Issue


  • 37

Place Of Publication


  • Germany

Abstract


  • 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 × 10−5 S cm−1

    at 25 °C, about two orders of magnitude higher than that of LiTaSiO5, and it

    increases to 3.11 × 10−4 S cm−1 at 100 °C. This work demonstrates the power

    of theory in designing new materials.

Authors


  •   Wang, Qi (external author)
  •   Wu, Jian-Fang (external author)
  •   Lu, Ziheng (external author)
  •   Ciucci, Francesco (external author)
  •   Pang, Wei Kong.
  •   Guo, Xin (external author)

Publication Date


  • 2019

Citation


  • Wang, Q., Wu, J., Lu, Z., Ciucci, F., Pang, W. & Guo, X. (2019). A New Lithium-Ion Conductor LiTaSiO5: Theoretical Prediction, Materials Synthesis, and Ionic Conductivity. Advanced Functional Materials, 29 (37), 1904232-1-1904232-9.

Scopus Eid


  • 2-s2.0-85068640401

Ro Full-text Url


  • https://ro.uow.edu.au/context/aiimpapers/article/4827/type/native/viewcontent

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/3772

Start Page


  • 1904232-1

End Page


  • 1904232-9

Volume


  • 29

Issue


  • 37

Place Of Publication


  • Germany