Energy & Functional Oxides

Lithium Oxides

Binary and ternary lithium-oxygen phases — Li2O, Li2O2, LiO2 — central to lithium-air battery chemistry, cathode coatings, and the interphases that form on every lithiated surface.

At a glance

Class Statistics

Compounds Tracked
1,774
Multi-Source DFT
319
With Synthesis Routes
37
Avg. Agreement
0.78 / 1.00
Overview

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.

Members

Top Lithium Oxides

Ranked by data richness — literature synthesis coverage, multi-source DFT corroboration, and patent activity.

FormulaBand GapBest EAH (eV/atom)StabilityDFT SourcesRecipes
LiNiO20.02–0.87 eV0.0000On hull (stable)327
LiMn2O40.01–1.05 eV0.0000On hull (stable)2139
LiCoO20.09–2.01 eV0.0000On hull (stable)251
Li2TiO30.56–3.03 eV0.0000On hull (stable)220
Li2MnO30.94–1.44 eV0.0000On hull (stable)239
LiV3O81.03–1.91 eV0.0033Near hull (likely stable)215
Li4SiO44.66–5.24 eV0.0000On hull (stable)212
Li2O2.46–5.44 eV0.0000On hull (stable)34
LiFeO20.10–1.90 eV0.0000On hull (stable)26
LiFe5O81.04–1.37 eV0.0631Metastable18
Li2ZrO33.73 eV0.0000On hull (stable)26
LiAlO24.59–6.12 eV0.0000On hull (stable)17
LiMnO20.35–1.99 eV0.0000On hull (stable)42
Li3VO43.95–4.03 eV0.0000On hull (stable)25
LiNbO32.27–3.68 eV0.0000On hull (stable)23
LiCrO21.77–3.30 eV0.0000On hull (stable)23
Li5Mn3O80.20–1.19 eV0.0250Near hull (likely stable)40
Li3Mn4O80.25–1.28 eV0.0266Metastable40
Li7Mn5O120.08–1.31 eV0.0132Near hull (likely stable)30
LiTaO32.47–3.74 eV0.0000On hull (stable)22
Li2Ti3O72.55–2.98 eV0.0154Near hull (likely stable)22
Li2MoO30.58–1.60 eV0.0000On hull (stable)31
LiCuO20.09–0.50 eV0.0000On hull (stable)21
LiNbO21.58 eV0.0000On hull (stable)31
Li6Zr2O74.00 eV0.0000On hull (stable)22
LiMn4O80.16–0.57 eV0.0301Metastable30
Li2NiO20.32–1.94 eV0.0025Near hull (likely stable)30
LiO1.64–1.97 eV0.0000On hull (stable)20
Li2CuO2Metallic / not reported0.0144Near hull (likely stable)24
Li4CO43.09–6.18 eV0.0702Metastable20
Li4Mn3O70.49–1.20 eV0.0240Near hull (likely stable)20
Li7Co5O120.02–1.07 eV0.0039Near hull (likely stable)20
LiO20.07 eV0.0831Metastable20
LiO30.08 eV0.2390Above hull20
Li2HfO34.06–4.78 eV0.0000On hull (stable)21
CoLiO20.09–2.01 eV0.0000On hull (stable)20
Li2CrO30.52–1.78 eV0.0073Near hull (likely stable)20
LiMn3O60.31–0.92 eV0.0182Near hull (likely stable)30
Li2Mn3O60.05–0.86 eV0.0312Metastable30
Li5MnO40.81–1.77 eV0.0414Metastable30
LiCr2O40.08–1.01 eV0.0235Near hull (likely stable)20
LiNb3O83.02 eV0.0000On hull (stable)11
LiVO20.02–1.57 eV0.0000On hull (stable)20
LiVO32.00–3.03 eV0.0000On hull (stable)21
Li4MoO52.88 eV0.0000On hull (stable)30
Li3MnO30.74–2.50 eV0.0168Near hull (likely stable)30
Li3NbO41.08–3.84 eV0.0000On hull (stable)21
Li2Cr2O71.19–2.53 eV0.0164Near hull (likely stable)20
Li3PO45.82 eV0.0000On hull (stable)21
Li5Co3O80.09–0.37 eV0.0399Metastable20
Reference

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.

More questions
What is the most data-rich lithium oxide?
LiNiO2 is the most thoroughly characterized, with 76 reported structures.
Which lithium oxide has the widest band gap?
Among the top compounds, Li4CO4 has the widest reported DFT band gap (6.18 eV).
Why is lithium peroxide significant in battery research?
Lithium peroxide is the primary discharge product in lithium-air batteries; its ability to form and decompose reversibly is the key mechanism that allows these batteries to achieve high theoretical energy densities.
What role do lithium oxides play in the solid electrolyte interphase?
Lithium oxides form a protective passivation layer on the surface of lithium-metal anodes, which helps regulate ion transport and prevents the continuous, uncontrolled reaction between the lithium metal and the electrolyte.
Are lithium oxides inherently stable in ambient air?
Most binary lithium oxides are highly hygroscopic and reactive; they readily absorb moisture and carbon dioxide from the atmosphere to form lithium hydroxide and lithium carbonate, which can degrade their electrochemical performance.
How do ternary lithium oxides differ from binary lithium oxides?
While binary lithium oxides consist only of lithium and oxygen, ternary lithium oxides incorporate a third element—typically a transition metal—to create stable crystalline frameworks that facilitate the reversible insertion and extraction of lithium ions.
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