Class Statistics
What are Halide Solid Electrolytes?
Halide solid electrolytes represent a transformative class of ionic conductors primarily composed of lithium, a metal halide, and a transition metal or rare-earth element. Unlike traditional oxide-based solid electrolytes, which often suffer from poor mechanical contact and chemical instability at high potentials, halide electrolytes exhibit a unique combination of high oxidative stability and favorable mechanical ductility. Chemically, these materials typically crystallize in structures that facilitate fast lithium-ion transport through vacancy-mediated hopping mechanisms. Their ability to remain stable at high voltages makes them particularly promising as catholytes in solid-state batteries, where they can be integrated directly with high-voltage cathode materials without the need for extensive protective coatings. Notable members of this class include Li3YCl6 and Li3InCl6, which have gained significant attention for their processability and electrochemical compatibility. The mechanical softness of these halides allows for superior interfacial contact during battery assembly, reducing the internal resistance that often plagues rigid ceramic electrolytes. As the field of solid-state energy storage advances, halide electrolytes are increasingly viewed as a critical bridge between the high-performance requirements of next-generation electric vehicles and the practical limitations of current solid-state architectures. By balancing ionic conductivity with chemical robustness, these materials are paving the way for safer, more energy-dense, and longer-lasting battery systems that can operate efficiently under demanding conditions.
Top Halide Solid Electrolytes
Ranked by data richness — literature synthesis coverage, multi-source DFT corroboration, and patent activity.
| Formula | Band Gap | Best EAH (eV/atom) | Stability | DFT Sources | Recipes |
|---|---|---|---|---|---|
| Cl6ErK2Li | 5.05 eV | 0.0207 | Near hull (likely stable) | 2 | 0 |
| Br6LiNa2Y | 3.12 eV | 0.1435 | Above hull | 2 | 0 |
| Br12In2Li6 | 2.76–2.85 eV | 0.0195 | Near hull (likely stable) | 1 | 0 |
| Br12K4Li2Y2 | 4.04 eV | 0.0236 | Near hull (likely stable) | 1 | 0 |
| Cl12Li6Sc2 | 3.68–3.78 eV | 0.0015 | Near hull (likely stable) | 1 | 0 |
| Cl6Cs2InLi | 2.78–3.24 eV | 0.0000 | On hull (stable) | 1 | 0 |
| Cl12Cs4In2Li2 | 2.78–3.24 eV | 0.0000 | On hull (stable) | 1 | 0 |
| Cl18In2Li2Nb6 | 0.94 eV | 0.0012 | Near hull (likely stable) | 1 | 0 |
| Cl48Er8K16Li8 | 5.05 eV | 0.0207 | Near hull (likely stable) | 1 | 0 |
| Cl6CuInLi2 | 0.06 eV | 0.2368 | Above hull | 1 | 0 |
| Cl9InLiNb3 | 0.94 eV | 0.0012 | Near hull (likely stable) | 1 | 0 |
| Li3ErBr6 | 4.35–4.42 eV | 0.0000 | On hull (stable) | 1 | 0 |
| Li3InBr6 | 2.76–2.85 eV | 0.0195 | Near hull (likely stable) | 1 | 0 |
| Li3ScCl6 | 3.68–3.78 eV | 0.0015 | Near hull (likely stable) | 1 | 0 |
| Cl10Li2Yb4 | 5.48 eV | 0.2362 | Above hull | 1 | 0 |
| Cl15Li2MnZr6 | 1.16 eV | 0.0047 | Near hull (likely stable) | 1 | 0 |
| Cl18Er3Li9 | 5.21 eV | 0.0000 | On hull (stable) | 1 | 0 |
| Cl18H1Li6Zr6 | 0.09 eV | 0.0235 | Near hull (likely stable) | 1 | 0 |
| Cl48In8Li8Rb16 | 2.83 eV | 0.0000 | On hull (stable) | 1 | 0 |
| Cl48K16Li8Sc8 | 3.74 eV | 0.0090 | Near hull (likely stable) | 1 | 0 |
| Cl6Cs2LiY | 4.90 eV | 0.0000 | On hull (stable) | 1 | 0 |
| Cl6ErLiNa2 | 4.00 eV | 0.1185 | Above hull | 1 | 0 |
| Cl6InK2Li | 2.86 eV | 0.0158 | Near hull (likely stable) | 1 | 0 |
| Cl6LiNa2Y | 3.97 eV | 0.1259 | Above hull | 1 | 0 |
| HCl18Li6Zr6 | 0.09 eV | 0.0235 | Near hull (likely stable) | 1 | 0 |
| I16In4Li4 | 2.37 eV | 0.0000 | On hull (stable) | 1 | 0 |
| I6LiRb2Y | 2.99 eV | 0.0271 | Metastable | 1 | 0 |
| K2LiErCl6 | 5.05 eV | 0.0207 | Near hull (likely stable) | 1 | 0 |
| K2LiInCl6 | 2.86 eV | 0.0158 | Near hull (likely stable) | 1 | 0 |
| K2LiYI6 | 2.97 eV | 0.0618 | Metastable | 1 | 0 |
| Li2InCuCl6 | 0.06 eV | 0.2368 | Above hull | 1 | 0 |
| Li2ScCuCl6 | 1.86 eV | 0.2731 | Above hull | 1 | 0 |
| Li2Zr6MnCl15 | 1.16 eV | 0.0047 | Near hull (likely stable) | 1 | 0 |
| Li3YBr6 | 4.14 eV | 0.0257 | Metastable | 1 | 0 |
| LiInI4 | 2.37 eV | 0.0000 | On hull (stable) | 1 | 0 |
| LiTl2InCl6 | 2.88 eV | 0.0000 | On hull (stable) | 1 | 0 |
| Na2LiErCl6 | 4.00 eV | 0.1185 | Above hull | 1 | 0 |
| Na2LiInCl6 | 2.93 eV | 0.1201 | Above hull | 1 | 0 |
| Na2LiScCl6 | 3.74 eV | 0.1033 | Above hull | 1 | 0 |
| Na2LiYBr6 | 3.12 eV | 0.1435 | Above hull | 1 | 0 |
| Na2LiYCl6 | 3.97 eV | 0.1259 | Above hull | 1 | 0 |
| Rb2LiErCl6 | 5.21 eV | 0.0010 | On hull (stable) | 1 | 0 |
| Rb2LiInCl6 | 2.83 eV | 0.0000 | On hull (stable) | 1 | 0 |
| Rb2LiScCl6 | 3.75 eV | 0.0000 | On hull (stable) | 1 | 0 |
| Rb2LiYBr6 | 4.04 eV | 0.0000 | On hull (stable) | 1 | 0 |
| Rb2LiYCl6 | 4.93 eV | 0.0057 | Near hull (likely stable) | 1 | 0 |
| Rb2LiYI6 | 2.99 eV | 0.0271 | Metastable | 1 | 0 |
| Yb2LiCl5 | 5.48 eV | 0.2362 | Above hull | 1 | 0 |
| I6Li2Sc2 | Metallic / not reported | 0.0477 | Metastable | 2 | 0 |
| Cl2LiY | Metallic / not reported | — | Not assessed | 3 | 0 |
Frequently Asked Questions
How many halide solid electrolytes are in the database?
609 halide solid electrolytes are tracked, of which 21 have multi-source DFT validation and 0 have documented synthesis routes.
What is the most data-rich halide solid electrolyte?
Which halide solid electrolyte has the widest band gap?
What makes halide electrolytes different from oxide electrolytes?
Are halide electrolytes sensitive to moisture?
Why are halide electrolytes considered ideal for high-voltage batteries?
Can halide electrolytes be used in all-solid-state batteries?
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