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 5 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LiO3. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for LiO3, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -0.919 | — |
| P1 (No. 1) | triclinic | 0.00 | 0.0794 | -0.739 | — |
| Imm2 (No. 44) | orthorhombic | 0.00 | 0.0798 | -0.739 | — |
| Imm2 (No. 44) | orthorhombic | 0.18 | 0.2390 | -4.813 | 2.13 |
| — | — | 0.00 | 1.0082 | 0.089 | — |
| — | — | 0.00 | 1.1591 | 0.240 | — |
| — | — | 0.00 | 1.2209 | 0.302 | — |
| — | — | 0.00 | 1.3922 | 0.473 | — |
| P1 (No. 1) | triclinic | — | — | — | 2.26 |
| P1 (No. 1) | triclinic | — | — | — | 1.53 |
| P1 (No. 1) | triclinic | — | — | — | 3.70 |
| P1 (No. 1) | triclinic | — | — | — | 2.25 |
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?
What is the crystal structure of LiO3?
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
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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