Theoretical Design of High-Performance Solid-State Electrolyte Na3La3Gd1Sm1Cl18

SJ Hussain and TY Liu and R Raza and Q Sun, ACS APPLIED ENERGY MATERIALS, 8, 3963-3972 (2025).

DOI: 10.1021/acsaem.5c00529

Leveraging density functional theory, deep potential model, and grand potential phase diagram analysis, we have developed a promising solid- state electrolyte based on sodium chloride, Na3La3GdSmCl18 (NLGSC). This material demonstrates outstanding stability in thermal, dynamical, mechanical, and thermodynamic aspects, complemented by a wide band gap of 5.6 eV and excellent ductility with a Pugh's ratio of 2.30. Importantly, NLGSC achieves a high ionic conductivity of 3.00 mS/cm at 300 K, a low activation energy of 0.24 eV, and a migration barrier of only 0.20 eV along the crystallographic c-axis. Furthermore, it displays a broad electrochemical stability window spanning 0.65 to 3.78 V and superior chemical compatibility with high-voltage cathode materials such as Na2FePO4F, Na3V2(PO4)3, and Na3V2P2O8F3. These findings establish NLGSC as a promising solid-state electrolyte for Na-ion batteries, further expanding the applications of the recently synthesized chloride superionic conductors Nature 2023, 616, and 77.

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