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
2,851
Multi-Source DFT
0
With Synthesis Routes
283
Avg. Agreement
0.92 / 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
LiMn2O40.02–1.22 eV0.0000Stable1386
LiMnO20.02–1.99 eV0.0000Stable123
LiNbO30.62–3.85 eV0.0000Stable138
LiCoO20.17–2.50 eV0.0000Stable1157
LiNiO20.02–0.82 eV0.0000Stable188
LiFeO21.04–1.78 eV0.0000Stable120
Li2MnO30.61–2.08 eV0.0000Stable157
Li2TiO32.17–3.87 eV0.0000Stable176
LiO8V30.55–1.84 eV0.0033Near hull (likely stable)—36
LiV3O81.10–1.98 eV0.0000Stable136
Li3VO41.25–4.30 eV0.0000Stable120
Li4SiO45.10–5.77 eV0.0000Stable150
Li2ZrO33.90–4.10 eV0.0000Stable120
LiAlO24.21–6.76 eV0.0000Stable122
CoLiO20.44–2.01 eV0.0000On hull (stable)—157
LiFe5O81.45 eV0.0068Stable143
Li4O4Si4.66–6.20 eV0.0000On hull (stable)—50
AlLiO24.50–6.12 eV0.0000On hull (stable)—22
Li2O3Zr3.73 eV0.0000On hull (stable)—20
Li2O3Ti0.56–3.03 eV0.0000On hull (stable)—76
Fe5LiO81.03–1.32 eV0.0631Metastable—43
Li3O4V3.94–4.03 eV0.0000On hull (stable)—20
FeLiO20.10–1.89 eV0.0000On hull (stable)—20
Li4O12Ti52.67–3.02 eV0.0043Near hull (likely stable)—177
Li4Ti5O122.73–2.95 eV0.0000On hull (stable)—177
Li2Nb2O62.68–3.47 eV—Not assessed—38
Co1Li1O20.40–2.74 eV—Not assessed—157
Li4O6Zr23.74 eV—Not assessed—20
Li8O12Ti43.49 eV—Not assessed—76
Fe2Li2O40.97 eV—Not assessed—20
Li2Mn2O40.46–0.94 eV—Not assessed—23
Li4Mn2O61.80 eV—Not assessed—57
Al1Li1O26.11 eV—Not assessed—22
Al4Li4O84.59 eV—Not assessed—22
Li1Nb1O31.88 eV—Not assessed—38
Li12O16V43.89 eV—Not assessed—20
Li2O16V61.75 eV—Not assessed—36
Li3Ni3O60.39 eV—Not assessed—88
Li4Mn4O81.22 eV—Not assessed—23
Li6O8V24.01 eV—Not assessed—20
Li8Mn4O121.80 eV—Not assessed—57
Li8O8Si24.78 eV—Not assessed—50
Li4Mn5O121.00–1.22 eV0.0000On hull (stable)—16
Li2Mn4O8Metallic / not reported—Not assessed—386
Fe20Li4O32Metallic / not reported—Not assessed—43
Fe1Li1O2Metallic / not reported—Not assessed—20
Li1Ni1O2Metallic / not reported—Not assessed—88
Li2Ni2O4Metallic / not reported—Not assessed—88
Fe1.25Li0.25O2Metallic / not reported—Not assessed—43
Li0.5Mn0.5OMetallic / not reported—Not assessed—23
Reference

Frequently Asked Questions

How many lithium oxides are in the database?

2,851 lithium oxides are tracked, of which 0 have multi-source DFT validation and 283 have documented synthesis routes.

More questions
What is the most data-rich lithium oxide?
LiMn2O4 is the most thoroughly characterized, with 68 reported structures.
Which lithium oxide has the widest band gap?
Among the top compounds, LiAlO2 has the widest reported DFT band gap (6.76 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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