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Updated: Jan 17, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

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Superionic Transition in Mixed Conducting Graphite Intercalation Compounds CsC₈ and RbC₈.

Mengyuan Zhu¹, Jianfu Li¹, Mengxin Lu¹

¹School of Physics and Electronic Information, Yantai University, Yantai 264005, China.

The Journal of Physical Chemistry. B

|September 25, 2025

Summary

Graphite intercalation compounds CsC8 and RbC8 exhibit superionic transitions, showing high ionic and electronic conductivity for solid-state batteries. Defects lower transition temperatures, enhancing potential for advanced energy storage materials.

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Area of Science:

Materials Science
Solid-State Chemistry
Computational Physics

Background:

Mixed ionic-electronic conductors (MIECs) are crucial for solid-state battery electrodes.
Graphite intercalation compounds (GICs) are promising candidates for MIEC applications.

Purpose of the Study:

Investigate ionic diffusion in CsC8 and RbC8 graphite intercalation compounds.
Determine their potential as high-performance electrode materials for solid-state batteries.

Main Methods:

First-principles calculations.
Ab initio molecular dynamics simulations.

Main Results:

CsC8 and RbC8 exhibit superionic transitions at 500 K and 600 K, respectively.
Achieved ionic conductivities of 0.0127 S/cm (CsC8) and 0.0787 S/cm (RbC8).
Electrical conductivities reached up to 10^7 S/m; RbC8 showed a stacking transition at 500 K.
Defects reduced superionic transition temperature to 400 K.
Identified Cs+ and Rb+ ion migration via vacancy mechanism through specific pathways.

Conclusions:

CsC8 and RbC8 demonstrate excellent ionic and electronic conductivity.
These MIECs possess good thermal stability and mechanical properties.
Findings provide insights for designing advanced MIEC materials for energy storage.