Li2FeO3
Li2FeO3 is a stable, semiconducting iron-based oxide utilized primarily for its potential as an oxygen-evolution catalyst in electrochemical applications.
About Li2FeO3
Li2FeO3 is a semiconducting oxide that sits firmly on the thermodynamic convex hull, indicating robust structural stability. As a member of the oxide oxygen-evolution catalyst family, it plays a vital role in electrochemical energy conversion processes where stable, active surfaces are required for efficient gas production.
This compound is characterized by its significant structural diversity, with numerous reported configurations across major materials databases. Its electronic nature makes it a compelling candidate for research into sustainable energy storage and conversion technologies, particularly where iron-based oxides offer a cost-effective alternative to precious metal catalysts.
Key Properties
Cross-validated computational properties for Li2FeO3, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Li2FeO3. 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 Li2FeO3, 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. |
|---|---|---|---|---|---|
| C2 (No. 5) | monoclinic | 0.10 | 0.0000 | -6.400 | 3.63 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0000 | -1.956 | — |
| — | — | 0.00 | 0.0000 | -1.844 | — |
| — | — | 0.00 | 0.0007 | -1.843 | — |
| P-1 (No. 2) | triclinic | 0.58 | 0.0008 | -6.399 | 3.86 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0035 | -6.396 | 3.86 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0265 | -1.930 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0578 | -6.342 | 3.82 |
| C2/m (No. 12) | monoclinic | 0.05 | 0.0606 | -1.896 | — |
| Pnna (No. 52) | orthorhombic | 0.00 | 0.0669 | -6.333 | 3.65 |
| Pnna (No. 52) | orthorhombic | 0.00 | 0.0954 | -1.861 | — |
| C2 (No. 5) | monoclinic | — | — | — | 3.80 |
Applications
Where Li2FeO3 is used.
Frequently Asked Questions
Common questions about Li2FeO3, answered from cross-validated data.
What is Li2FeO3?
Li2FeO3 is a stable, semiconducting iron-based oxide utilized primarily for its potential as an oxygen-evolution catalyst in electrochemical applications.
What is Li2FeO3 used for?
What is the band gap of Li2FeO3?
Is Li2FeO3 a metal, semiconductor, or insulator?
Is Li2FeO3 thermodynamically stable?
What is the crystal structure of Li2FeO3?
What is the density of Li2FeO3?
How many polymorphs of Li2FeO3 are known?
What elements does Li2FeO3 contain?
Where does the data for Li2FeO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse class of oxide oxygen-evolution catalysts, Li2FeO3 distinguishes itself through its specific lithium-iron-oxygen stoichiometry compared to more traditional transition metal oxides like NiO or LiCoO2. While materials such as LiNiO2 and LiCoO2 are primarily recognized for their roles in battery cathodes, Li2FeO3 leverages its unique electronic structure to facilitate catalytic surface reactions, positioning it as a distinct functional material alongside complex perovskites like LaMnO3 or BiFeO3.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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