LiFeO2
lithium ferrite · lithium iron oxide
LiFeO2 is a stable, semiconducting lithium iron oxide that serves as an important material for research into oxygen-evolution catalysis.
About lithium ferrite
LiFeO2 is a semiconducting oxide that holds a significant position within the family of oxygen-evolution catalysts. As a thermodynamically stable phase located on the convex hull, it exhibits robust structural integrity, which is a critical trait for materials intended for long-term electrochemical performance. The compound's electronic character allows it to facilitate charge transfer processes necessary for efficient catalytic activity in energy-related applications.
With numerous reported structures, this material is a well-characterized subject of study in materials science. Its ability to maintain stability under operational conditions makes it a compelling candidate for research into sustainable energy conversion technologies, where the development of efficient and durable catalysts for the oxygen evolution reaction remains a primary objective.
Key Properties
Cross-validated computational properties for lithium ferrite, 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 LiFeO2. 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 LiFeO2, 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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 1.62 | 0.0000 | -7.014 | 4.37 |
| — | — | 1.54 | 0.0000 | -1.931 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0000 | -1.788 | — |
| Fd-3m (No. 227) | cubic | 1.62 | 0.0013 | -7.012 | 4.36 |
| — | — | 0.00 | 0.0038 | -1.927 | — |
| — | — | 1.25 | 0.0107 | -1.920 | — |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0202 | -6.993 | 4.23 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0223 | -1.766 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0236 | -1.765 | — |
| — | — | 1.04 | 0.0262 | -1.904 | — |
| — | — | 1.26 | 0.0263 | -1.904 | — |
| P-1 (No. 2) | triclinic | 1.44 | 0.0274 | -6.986 | 4.14 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiFeO2.
Applications
Where lithium ferrite is used.
Patent Landscape
1 patent reference LiFeO2 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 5340665 | Creep resistant, metal-coated LiFeO.sub.2 anodes for molten carbonated fuel cells | — | — |
Frequently Asked Questions
Common questions about lithium ferrite, answered from cross-validated data.
What is LiFeO2?
LiFeO2 is a stable, semiconducting lithium iron oxide that serves as an important material for research into oxygen-evolution catalysis.
What is LiFeO2 used for?
What is the band gap of LiFeO2?
Is LiFeO2 a metal, semiconductor, or insulator?
Is LiFeO2 thermodynamically stable?
What is the crystal structure of LiFeO2?
What is the density of LiFeO2?
How many polymorphs of LiFeO2 are known?
How is LiFeO2 synthesized?
What elements does LiFeO2 contain?
Where does the data for LiFeO2 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse class of oxygen-evolution catalysts, LiFeO2 distinguishes itself through its specific thermodynamic stability compared to more complex transition metal oxides like LiNiO2 or LiCoO2. While materials such as LiMn2O4 or LaMnO3 are frequently utilized for their redox versatility, LiFeO2 provides a simpler, iron-based framework that offers a different electronic environment for catalytic surface reactions, serving as a foundational material for comparative studies in oxide-based electrocatalysis.
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)
- 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)
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