Li2FeO2
Li2FeO2 is a stable, wide-gap insulating lithium iron oxide being investigated for its potential role in oxygen-evolution catalysis.
About Li2FeO2
Li2FeO2 is an insulating oxide belonging to the class of oxygen-evolution catalysts. Its electronic structure is characterized by a wide band gap, distinguishing it from more metallic transition metal oxides within the same functional category. The material exhibits thermodynamic stability near the convex hull, suggesting it is a viable candidate for experimental synthesis and further electrochemical characterization. Its structural diversity is highlighted by numerous reported configurations across multiple materials databases, underscoring its significance in solid-state chemistry research. As a lithium-containing iron oxide, it serves as a platform for investigating redox-active oxygen mechanisms in catalytic environments.
Key Properties
Cross-validated computational properties for Li2FeO2, 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 Li2FeO2. 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 Li2FeO2, 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. |
|---|---|---|---|---|---|
| — | — | 2.24 | 0.0000 | -1.873 | — |
| Immm (No. 71) | orthorhombic | 1.79 | 0.0020 | -6.315 | 3.15 |
| C2/m (No. 12) | monoclinic | 3.13 | 0.0437 | -6.273 | 3.63 |
| P21/c (No. 14) | monoclinic | 3.04 | 0.0443 | -6.272 | 3.66 |
| P-3m1 (No. 164) | trigonal | 2.72 | 0.0547 | -6.262 | 3.65 |
| Immm (No. 71) | orthorhombic | 0.00 | 0.0804 | -1.745 | — |
| — | — | 2.73 | 0.0834 | -1.790 | — |
| Immm (No. 71) | orthorhombic | 0.00 | 0.1083 | -1.717 | — |
| P21/m (No. 11) | monoclinic | 0.00 | 0.1634 | -1.662 | — |
| P21/m (No. 11) | monoclinic | 0.00 | 0.1636 | -1.662 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.2005 | -1.625 | — |
| Immm (No. 71) | orthorhombic | — | — | — | 3.30 |
Applications
Where Li2FeO2 is used.
Frequently Asked Questions
Common questions about Li2FeO2, answered from cross-validated data.
What is Li2FeO2?
Li2FeO2 is a stable, wide-gap insulating lithium iron oxide being investigated for its potential role in oxygen-evolution catalysis.
What is Li2FeO2 used for?
What is the band gap of Li2FeO2?
Is Li2FeO2 a metal, semiconductor, or insulator?
Is Li2FeO2 thermodynamically stable?
What is the crystal structure of Li2FeO2?
What is the density of Li2FeO2?
How many polymorphs of Li2FeO2 are known?
What elements does Li2FeO2 contain?
Where does the data for Li2FeO2 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxygen-evolution catalysts, Li2FeO2 occupies a unique niche compared to more conductive or highly studied materials like LiCoO2 or LiNiO2. While many members of this class, such as LaNiO3 or LaMnO3, are characterized by their metallic or semi-metallic behavior, Li2FeO2 remains a wide-gap insulator. This electronic distinction positions it as an intriguing alternative to the more conventional spinel or layered oxides like LiMn2O4, potentially offering different pathways for charge transfer and catalytic activity in electrochemical systems.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze Li2FeO2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →