Class Statistics
What are Lithium Oxides?
Lithium oxides represent a critical class of inorganic compounds formed by the reaction of lithium metal with oxygen. This group includes binary phases such as lithium monoxide (Li2O), lithium peroxide (Li2O2), and the highly reactive lithium superoxide (LiO2), as well as complex ternary oxides used in advanced energy storage. At the fundamental level, the chemistry of these materials is defined by the high electropositivity of lithium and the strong ionic bonding between the lithium cation and the oxygen anion. These materials are of paramount importance in modern materials science, primarily due to their role in the electrochemical performance of battery systems. Lithium peroxide, for instance, is the primary discharge product in lithium-air batteries, where its formation and decomposition dictate the energy density and cycle life of the device. Beyond battery chemistry, lithium oxides serve as essential components in the solid electrolyte interphase (SEI) that forms on the surface of lithium-metal anodes. The stability, morphology, and ionic conductivity of these oxide layers are decisive factors in preventing dendrite growth and ensuring long-term electrochemical stability. Furthermore, lithium-based ternary oxides, such as lithium cobalt oxide or lithium nickel manganese cobalt oxide, have revolutionized portable electronics and electric vehicles by providing stable host structures for reversible lithium-ion intercalation. Understanding the phase transitions, electronic structure, and surface reactivity of these oxides remains a central challenge in developing next-generation energy storage solutions. By controlling the synthesis and environmental exposure of these oxides, researchers can tailor the interfacial properties of electrodes, thereby enhancing the safety and efficiency of high-energy-density power sources.
Top Lithium Oxides
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 |
|---|---|---|---|---|---|
| LiNiO2 | 0.02–0.87 eV | 0.0000 | On hull (stable) | 3 | 27 |
| LiMn2O4 | 0.01–1.05 eV | 0.0000 | On hull (stable) | 2 | 139 |
| LiCoO2 | 0.09–2.01 eV | 0.0000 | On hull (stable) | 2 | 51 |
| Li2TiO3 | 0.56–3.03 eV | 0.0000 | On hull (stable) | 2 | 20 |
| Li2MnO3 | 0.94–1.44 eV | 0.0000 | On hull (stable) | 2 | 39 |
| LiV3O8 | 1.03–1.91 eV | 0.0033 | Near hull (likely stable) | 2 | 15 |
| Li4SiO4 | 4.66–5.24 eV | 0.0000 | On hull (stable) | 2 | 12 |
| Li2O | 2.46–5.44 eV | 0.0000 | On hull (stable) | 3 | 4 |
| LiFeO2 | 0.10–1.90 eV | 0.0000 | On hull (stable) | 2 | 6 |
| LiFe5O8 | 1.04–1.37 eV | 0.0631 | Metastable | 1 | 8 |
| Li2ZrO3 | 3.73 eV | 0.0000 | On hull (stable) | 2 | 6 |
| LiAlO2 | 4.59–6.12 eV | 0.0000 | On hull (stable) | 1 | 7 |
| LiMnO2 | 0.35–1.99 eV | 0.0000 | On hull (stable) | 4 | 2 |
| Li3VO4 | 3.95–4.03 eV | 0.0000 | On hull (stable) | 2 | 5 |
| LiNbO3 | 2.27–3.68 eV | 0.0000 | On hull (stable) | 2 | 3 |
| LiCrO2 | 1.77–3.30 eV | 0.0000 | On hull (stable) | 2 | 3 |
| Li5Mn3O8 | 0.20–1.19 eV | 0.0250 | Near hull (likely stable) | 4 | 0 |
| Li3Mn4O8 | 0.25–1.28 eV | 0.0266 | Metastable | 4 | 0 |
| Li7Mn5O12 | 0.08–1.31 eV | 0.0132 | Near hull (likely stable) | 3 | 0 |
| LiTaO3 | 2.47–3.74 eV | 0.0000 | On hull (stable) | 2 | 2 |
| Li2Ti3O7 | 2.55–2.98 eV | 0.0154 | Near hull (likely stable) | 2 | 2 |
| Li2MoO3 | 0.58–1.60 eV | 0.0000 | On hull (stable) | 3 | 1 |
| LiCuO2 | 0.09–0.50 eV | 0.0000 | On hull (stable) | 2 | 1 |
| LiNbO2 | 1.58 eV | 0.0000 | On hull (stable) | 3 | 1 |
| Li6Zr2O7 | 4.00 eV | 0.0000 | On hull (stable) | 2 | 2 |
| LiMn4O8 | 0.16–0.57 eV | 0.0301 | Metastable | 3 | 0 |
| Li2NiO2 | 0.32–1.94 eV | 0.0025 | Near hull (likely stable) | 3 | 0 |
| LiO | 1.64–1.97 eV | 0.0000 | On hull (stable) | 2 | 0 |
| Li2CuO2 | Metallic / not reported | 0.0144 | Near hull (likely stable) | 2 | 4 |
| Li4CO4 | 3.09–6.18 eV | 0.0702 | Metastable | 2 | 0 |
| Li4Mn3O7 | 0.49–1.20 eV | 0.0240 | Near hull (likely stable) | 2 | 0 |
| Li7Co5O12 | 0.02–1.07 eV | 0.0039 | Near hull (likely stable) | 2 | 0 |
| LiO2 | 0.07 eV | 0.0831 | Metastable | 2 | 0 |
| LiO3 | 0.08 eV | 0.2390 | Above hull | 2 | 0 |
| Li2HfO3 | 4.06–4.78 eV | 0.0000 | On hull (stable) | 2 | 1 |
| CoLiO2 | 0.09–2.01 eV | 0.0000 | On hull (stable) | 2 | 0 |
| Li2CrO3 | 0.52–1.78 eV | 0.0073 | Near hull (likely stable) | 2 | 0 |
| LiMn3O6 | 0.31–0.92 eV | 0.0182 | Near hull (likely stable) | 3 | 0 |
| Li2Mn3O6 | 0.05–0.86 eV | 0.0312 | Metastable | 3 | 0 |
| Li5MnO4 | 0.81–1.77 eV | 0.0414 | Metastable | 3 | 0 |
| LiCr2O4 | 0.08–1.01 eV | 0.0235 | Near hull (likely stable) | 2 | 0 |
| LiNb3O8 | 3.02 eV | 0.0000 | On hull (stable) | 1 | 1 |
| LiVO2 | 0.02–1.57 eV | 0.0000 | On hull (stable) | 2 | 0 |
| LiVO3 | 2.00–3.03 eV | 0.0000 | On hull (stable) | 2 | 1 |
| Li4MoO5 | 2.88 eV | 0.0000 | On hull (stable) | 3 | 0 |
| Li3MnO3 | 0.74–2.50 eV | 0.0168 | Near hull (likely stable) | 3 | 0 |
| Li3NbO4 | 1.08–3.84 eV | 0.0000 | On hull (stable) | 2 | 1 |
| Li2Cr2O7 | 1.19–2.53 eV | 0.0164 | Near hull (likely stable) | 2 | 0 |
| Li3PO4 | 5.82 eV | 0.0000 | On hull (stable) | 2 | 1 |
| Li5Co3O8 | 0.09–0.37 eV | 0.0399 | Metastable | 2 | 0 |
Frequently Asked Questions
How many lithium oxides are in the database?
1,774 lithium oxides are tracked, of which 319 have multi-source DFT validation and 37 have documented synthesis routes.
What is the most data-rich lithium oxide?
Which lithium oxide has the widest band gap?
Why is lithium peroxide significant in battery research?
What role do lithium oxides play in the solid electrolyte interphase?
Are lithium oxides inherently stable in ambient air?
How do ternary lithium oxides differ from binary lithium oxides?
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