Na2FeO4
sodium ferrate(VI) · sodium ferrate
Sodium ferrate is a metastable, semiconducting iron-based oxide primarily utilized for its high-performance oxidative capabilities in environmental applications.
About sodium ferrate(VI)
Sodium ferrate is a metastable member of the layered sodium transition-metal oxide family. Characterized by its semiconducting electronic nature, this compound represents a high-oxidation state iron phase that is of significant interest in inorganic chemistry research. Its structural complexity is highlighted by the multiple reported crystal variations found across materials databases.
This material is primarily valued for its potent oxidative properties. Because it contains iron in a high oxidation state, it serves as a powerful reagent in environmental remediation and water treatment processes, where it acts as a green oxidant that decomposes into benign iron-based byproducts.
Key Properties
Cross-validated computational properties for sodium ferrate(VI), 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 Na2FeO4. 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 Na2FeO4, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.47 | 0.0000 | -1.529 | — |
| Pnnm (No. 58) | orthorhombic | 0.35 | 0.0207 | -1.508 | — |
| Cmcm (No. 63) | orthorhombic | 1.14 | 0.0707 | -5.766 | 2.77 |
| — | — | 1.11 | 0.0801 | -1.402 | — |
| P-1 (No. 2) | triclinic | 1.37 | 0.0965 | -5.741 | 2.29 |
| Pnnm (No. 58) | orthorhombic | 1.28 | 0.1501 | -5.687 | 2.66 |
| — | — | 0.87 | 0.1539 | -1.329 | — |
| — | — | 0.88 | 0.1634 | -1.319 | — |
| P-1 (No. 2) | triclinic | — | — | — | 2.41 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 2.93 |
| Pnnm (No. 58) | orthorhombic | — | — | — | 2.71 |
| Pnnm (No. 58) | orthorhombic | — | — | — | 2.66 |
Applications
Where sodium ferrate(VI) is used.
Frequently Asked Questions
Common questions about sodium ferrate(VI), answered from cross-validated data.
What is Na2FeO4?
Sodium ferrate is a metastable, semiconducting iron-based oxide primarily utilized for its high-performance oxidative capabilities in environmental applications.
What is Na2FeO4 used for?
What is the band gap of Na2FeO4?
Is Na2FeO4 a metal, semiconductor, or insulator?
Is Na2FeO4 thermodynamically stable?
What is the crystal structure of Na2FeO4?
How many polymorphs of Na2FeO4 are known?
What elements does Na2FeO4 contain?
Where does the data for Na2FeO4 come from?
How It Compares
Within the layered sodium transition-metal oxides class.
Within the broader family of layered sodium transition-metal oxides, Na2FeO4 is distinct due to the high oxidation state of its iron center compared to more common phases like NaFeO2. While many siblings such as NaCoO2 or NaMnO2 are extensively studied for their electrochemical performance in battery cathodes, Na2FeO4 is more frequently highlighted for its unique chemical reactivity and potential as a specialized oxidant.
Related Compounds
Other Layered Sodium Transition-Metal Oxides in the database.
Data sources & attribution
- 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)
- 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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