LiO3
LiO3 is a semimetallic, metastable lithium oxide compound known for its extensive structural diversity in computational databases.
About LiO3
LiO3 is a complex lithium oxide characterized by its semimetallic electronic nature. Despite its high structural diversity with numerous reported configurations, it remains a metastable phase positioned above the thermodynamic hull. Its unique electronic properties distinguish it from typical insulating lithium oxides, marking it as a subject of significant interest in computational materials science. The compound serves as a critical case study for understanding the limits of lithium-oxygen bonding and the formation of non-standard stoichiometric phases. Its instability suggests that while it is a fascinating theoretical construct, it poses challenges for synthesis and long-term structural retention in practical environments.
Key Properties
Cross-validated computational properties for LiO3, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Applications
Where LiO3 is used.
Frequently Asked Questions
Common questions about LiO3, answered from cross-validated data.
What is LiO3?
LiO3 is a semimetallic, metastable lithium oxide compound known for its extensive structural diversity in computational databases.
What is LiO3 used for?
What is the band gap of LiO3?
Is LiO3 a metal, semiconductor, or insulator?
Is LiO3 thermodynamically stable?
How many polymorphs of LiO3 are known?
What elements does LiO3 contain?
Where does the data for LiO3 come from?
How It Compares
Within the lithium oxides class.
Unlike the highly stable and commercially ubiquitous cathode materials such as LiCoO2 and LiMn2O4, LiO3 is thermodynamically unstable. While its siblings like Li2O represent simple, stable binary oxides, LiO3 occupies a more volatile region of the phase space, highlighting the structural complexity that arises when deviating from standard lithium-oxygen stoichiometry.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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