Li8FeO6
Li8FeO6 is a semiconducting lithium-iron oxide being investigated as a potential catalyst for oxygen-evolution reactions.
About Li8FeO6
Li8FeO6 is a complex lithium-iron oxide classified within the family of oxygen-evolution catalysts. As a semiconducting material, it exhibits electronic properties that make it a compelling candidate for fundamental studies in electrochemical energy conversion and storage systems.
Its status as a near-hull stable phase suggests that it is a viable target for experimental synthesis and characterization. The compound is part of a growing body of research into lithium-rich transition metal oxides, which are being explored for their potential to facilitate efficient catalytic reactions at the electrode interface.
Key Properties
Cross-validated computational properties for Li8FeO6, 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 Li8FeO6. 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 Li8FeO6, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 0.00 | 0.0248 | -5.531 | 2.33 |
| P-1 (No. 2) | triclinic | 0.36 | 0.0293 | -5.526 | 2.68 |
| — | — | 0.00 | 0.0499 | -1.893 | — |
| P-1 (No. 2) | triclinic | 0.59 | 0.0517 | -1.984 | — |
| P-1 (No. 2) | triclinic | 0.60 | 0.0844 | -1.951 | — |
| P-1 (No. 2) | triclinic | — | — | — | 2.82 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 2.33 |
| P-1 (No. 2) | triclinic | — | — | — | 2.82 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 2.48 |
| P-1 (No. 2) | triclinic | — | — | — | 2.68 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 2.45 |
Applications
Where Li8FeO6 is used.
Frequently Asked Questions
Common questions about Li8FeO6, answered from cross-validated data.
What is Li8FeO6?
Li8FeO6 is a semiconducting lithium-iron oxide being investigated as a potential catalyst for oxygen-evolution reactions.
What is Li8FeO6 used for?
What is the band gap of Li8FeO6?
Is Li8FeO6 a metal, semiconductor, or insulator?
Is Li8FeO6 thermodynamically stable?
What is the crystal structure of Li8FeO6?
What is the density of Li8FeO6?
How many polymorphs of Li8FeO6 are known?
What elements does Li8FeO6 contain?
Where does the data for Li8FeO6 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse landscape of oxygen-evolution catalysts, Li8FeO6 occupies a unique niche compared to more conventional layered oxides like LiCoO2 or LiNiO2. While materials such as BiFeO3 or LaMnO3 are widely recognized for their distinct magnetic and catalytic behaviors, Li8FeO6 represents a lithium-rich stoichiometry that challenges standard structural paradigms, offering a different electronic environment for catalytic activity.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze Li8FeO6 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →