Article High‐Throughput Screening and Characterization of Non‐Flammable Na‐Cl Solid Electrolytes

Naoto Tanibata ORCID ; Naoki Nonaka ; Daisuke Urushihara ; Hayami Takeda ; Ryo Kobayashi ; Naoaki Kuwata SAMURAI ORCID ; Masanobu Nakayama

Adv Elect Materials - 2026 - Tanibata - High‐Throughput Screening and Characterization of Non‐Flammable Na‐Cl Solid (1).pdf
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Naoto Tanibata, Naoki Nonaka, Daisuke Urushihara, Hayami Takeda, Ryo Kobayashi, Naoaki Kuwata, Masanobu Nakayama. High‐Throughput Screening and Characterization of Non‐Flammable Na‐Cl Solid Electrolytes. Advanced Electronic Materials. 2026, 12 (4), e00688. https://doi.org/10.1002/aelm.202500688

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(abstract)

Non-flammable solid electrolytes are key materials in all-solid-state batteries. Chloride solid electrolytes exhibit high ionic conductivities derived from weak Coulomb interactions with carrier ions. However, not all chlorides are stable, and a limited number of Na-Cl-based materials exhibit ionic conductivities above 10−4 S cm−1. Herein, the ionic conductivities of Na-Cl compounds in a structural database (Materials Project) are comprehensively calculated through force field molecular dynamics and density functional theory calculations. The results predict that Na3La5Cl18 (mp-1173723) is thermodynamically stable with a high ionic conductivity (1.5 × 10−2 S cm−1) at 298 K. Moreover, the 1D conduction pathway along the c-axis of Na3La5Cl18 is confirmed. Nuclear magnetic resonance measurements confirm the high ionic conductivity (>10−4 S cm−1 at 298 K) of synthesized Na3La5Cl18. Analysis of characterization results reveals that the ionic conductivity of Na3La5Cl18 can be further improved by suppressing La mixing in the 1D conduction pathway, while impedance measurements and relaxation time analysis show that conductivity is enhanced by reducing the large crystallite grain boundary resistance. Na3La5Cl18 has a higher ignition temperature (>800°C) compared to the sulfide electrolyte Na3PS4 (∼300°C). The results of this study enable the realization of ASSBs with improved safety.

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Keyword: all-solid-state batteries, chloride solid electrolytes, ignition temperature , sodium-ion conductivity

Date published: 2026-01-21

Publisher: Wiley

Journal:

  • Advanced Electronic Materials (ISSN: 2199160X) vol. 12 issue. 4 e00688

Funding:

  • Japan Science and Technology Agency JPMJCR21O6
  • Ministry of Education, Culture, Sports, Science and Technology JPMXP1122712807

Manuscript type: Publisher's version (Version of record)

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First published URL: https://doi.org/10.1002/aelm.202500688

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Updated at: 2026-03-07 08:30:04 +0900

Published on MDR: 2026-03-06 17:41:09 +0900

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