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Conduction Mechanism of Li10GeP2S12-type Lithium Superionic Conductors in a Li–Sn–Si–P–S System
journal contribution
posted on 2019-04-16, 00:00 authored by Makoto Inagaki, Kota Suzuki, Satoshi Hori, Kazuhiro Yoshino, Naoki Matsui, Masao Yonemura, Masaaki Hirayama, Ryoji KannoCrystal
structures of Li10GeP2S12 (LGPS)-type
Li10+δ[SnySi1–y]1+δP2−δS12 (Li4–x[SnySi1–y]1–xPxS4) solid
electrolytes were analyzed by Rietveld
refinement using neutron diffraction data. Maximum entropy method
analysis was performed to visualize the distribution of lithium along
the c-axis via the Li1–Li3 sites, which indicated
one-dimensional (1D) lithium diffusion for all the examined compositions.
The Li10.35Sn0.27Si1.08P1.65S12 (Li3.45Sn0.09Si0.36P0.55S4) (δ = 0.35, x = 0.55, y = 0.2) system, which had the highest
ionic conductivity in Li–Sn–Si–P–S system,
exhibited an additional lithium diffusion pathway in the ab-plane through the Li1 and Li4 sites. High ionic conductivity (>10
mS cm–1) was achieved in the Sn–Si derivatives
owing to the formation of three-dimensional (3D) ion diffusion channels.
Comparison of the conductivity and related crystal structural parameters
revealed the requirements for fast lithium diffusion along the c-axis and 3D lithium diffusion in the LGPS-type crystal
structure. Large atomic displacement of the Li1 site, a large S3–S3
distance, a large bottleneck size, and small differences in Li1–Li4
distances are important for 1D and 3D lithium diffusion, respectively.
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Li 3.45 Sn 0.09 Si 0.36 P 0.55 S 43 D lithium diffusionMaximum entropy method analysislithium diffusionion diffusion channelslithium diffusion pathwayLi 4 sitesLi 10.35 Sn 0.27 Si 1.08 P 1.65 S 12neutron diffraction dataLi 1 siteLi 10 GeP 2 S 12type Lithium Superionic ConductorsLGPS-type crystal structure
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