LiFe5O8
Lithium ferrite · Lithium iron oxide
LiFe5O8 is a semiconducting, metastable lithium iron oxide utilized in electrochemical oxygen-evolution research.
About Lithium ferrite
LiFe5O8 is a semiconducting oxide that functions within the broader category of oxygen-evolution catalysts. As a metastable phase, it represents a specialized configuration of lithium and iron oxides that offers distinct structural pathways for catalytic surface reactions.
Its importance lies in its ability to facilitate electrochemical processes while maintaining a stable crystalline framework. Researchers utilize this material to understand how iron-rich oxide environments influence the kinetics of oxygen production in energy storage and conversion systems.
Key Properties
Cross-validated computational properties for Lithium ferrite, aggregated across 2 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 LiFe5O8. 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 LiFe5O8, 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. |
|---|---|---|---|---|---|
| — | — | 1.45 | 0.0068 | -1.723 | — |
| F-43m (No. 216) | cubic | 0.00 | 0.0174 | -1.529 | — |
| F-43m (No. 216) | cubic | 0.00 | 0.0175 | -1.529 | — |
| P4332 (No. 212) | cubic | 1.32 | 0.0631 | -7.701 | 4.50 |
| P1 (No. 1) | triclinic | 1.06 | 0.0989 | -7.665 | 4.66 |
| R-3m (No. 166) | trigonal | 1.19 | 0.1365 | -7.627 | 4.90 |
| F-43m (No. 216) | cubic | 1.03 | 0.1468 | -7.617 | 4.93 |
| P4332 (No. 212) | cubic | — | — | — | 4.78 |
| P4332 (No. 212) | cubic | — | — | — | 4.76 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiFe5O8.
Applications
Where Lithium ferrite is used.
Frequently Asked Questions
Common questions about Lithium ferrite, answered from cross-validated data.
What is LiFe5O8?
LiFe5O8 is a semiconducting, metastable lithium iron oxide utilized in electrochemical oxygen-evolution research.
What is LiFe5O8 used for?
What is the band gap of LiFe5O8?
Is LiFe5O8 a metal, semiconductor, or insulator?
Is LiFe5O8 thermodynamically stable?
What is the crystal structure of LiFe5O8?
What is the density of LiFe5O8?
How many polymorphs of LiFe5O8 are known?
How is LiFe5O8 synthesized?
What elements does LiFe5O8 contain?
Where does the data for LiFe5O8 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Compared to common battery cathode materials like LiCoO2 or LiMn2O4, LiFe5O8 occupies a niche role within the oxide catalyst class. While materials like NiO are frequently studied for their simple binary structure, LiFe5O8 provides a more complex, iron-heavy lattice that serves as an alternative for specific catalytic environments where traditional lithium-cobalt or lithium-manganese oxides may not be optimized.
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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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