Theoretical Prediction and High-Pressure Synthesis of New LISICON-Type Solid-State Electrolyte Li_{2.75}[B_{0.625}P_{0.125}S_{0.25}]O_{3.375}

Masahito Ikeda; Randy Jalem; Gen Hasegawa; Naoaki Kuwata; Qiumin Liu; Takafumi Yamamoto; Kei Shigematsu; Yoshitaka Tateyama; Masaki Azuma

doi:10.1021/acs.jpcc.3c02842

journal article·2023-07-27

Theoretical Prediction and High-Pressure Synthesis of New LISICON-Type Solid-State Electrolyte Li_2.75[B_0.625P_0.125S_0.25]O_3.375

Masahito Ikeda, Randy Jalem, Gen Hasegawa, Naoaki Kuwata, Qiumin Liu, Takafumi Yamamoto, Kei Shigematsu, Yoshitaka Tateyama, Masaki Azuma

The Journal of Physical Chemistry C· Volume 127· Issue 29

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Source abstract

Abstract

A new LISICON-type solid-state electrolyte in Li 3 BO 3 –Li 3 PO 4 –Li 2 SO 4 ternary system, Li 2.75 [B 0.625 P 0.125 S 0.25 ]O 3.375, was theoretically investigated by DFT calculation and was predicted to have high bulk Li-ion conductivity of 2.8 × 10 –3 S/cm at room temperature. The high-pressure synthesized sample was found to adopt a β-Li 3 PO 4 -type structure without theoretically predicted B/P/S ordering and random distribution of these anions. The presence of oxygen deficiency and triangular coordinated B 3+ was confirmed by 11 B NMR measurement. The experimental conductivity was rather small, 7.54 × 10 –9 S/cm at room temperature, most probably because of the structural difference from the theoretically predicted B/P/S-ordered γ-Li 3 PO 4 -type one.

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Research context

Energy storage

OpenAlex topics: Advancements in Battery Materials · Advanced Battery Materials and Technologies · Thermal Expansion and Ionic Conductivity

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Laboratory for Materials and Structures, Institute of Innovative Research, Tokyo Institute of Technology, 4259 Nagatsuta, Midori-ku, Yokohama, Kanagawa 226-8503, Japan

Center for Green Research on Energy and Environmental Materials (GREEN), National Institute for Materials Science (NIMS), Tsukuba, Ibaraki 305-0044, Japan

Kanagawa Institute of Industrial Science and Technology (KISTEC), 705-1 Shimoimaizumi, Ebina, Kanagawa 243-0435, Japan

Living Systems Materialogy (LiSM) Research Group, International Research Frontiers Initiative (IRFI), Tokyo Institute of Technology, 4259, Nagatsuta, Midori-ku, Yokohama 226-8501, Japan

Funding

Ministry of Education, Culture, Sports, Science and Technology · Japan Society for the Promotion of Science · Japan Science and Technology Agency

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