Na2FeO2
Na2FeO2 is a metastable, semiconducting layered oxide containing sodium, iron, and oxygen that is investigated for its potential in advanced electrochemical energy storage.
About Na2FeO2
Na2FeO2 is a member of the layered sodium transition-metal oxide family, characterized by its semiconducting electronic structure. As a metastable phase, it represents a complex arrangement of sodium, iron, and oxygen atoms that offers unique structural pathways for ion mobility.
This compound is of significant interest in the field of materials science, particularly for researchers investigating alternative cathode materials for sodium-ion batteries. Its layered architecture is a subject of ongoing study to understand how transition-metal coordination influences electrochemical performance in energy storage devices.
Key Properties
Cross-validated computational properties for Na2FeO2, 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 Na2FeO2. 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 Na2FeO2, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.05 | 0.0437 | -1.435 | — |
| Immm (No. 71) | orthorhombic | 0.00 | 0.0532 | -5.745 | 3.32 |
| Cmc21 (No. 36) | orthorhombic | 0.00 | 0.0715 | -5.727 | 3.28 |
| Cmc21 (No. 36) | orthorhombic | 0.09 | 0.0729 | -1.406 | — |
| P21/c (No. 14) | monoclinic | 0.60 | 0.0866 | -5.711 | 3.16 |
| Pbcn (No. 60) | orthorhombic | 0.95 | 0.1065 | -5.691 | 2.71 |
| P-1 (No. 2) | triclinic | 0.24 | 0.1088 | -1.370 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 3.38 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.16 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 3.44 |
| Immm (No. 71) | orthorhombic | — | — | — | 3.11 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.37 |
Applications
Where Na2FeO2 is used.
Frequently Asked Questions
Common questions about Na2FeO2, answered from cross-validated data.
What is Na2FeO2?
Na2FeO2 is a metastable, semiconducting layered oxide containing sodium, iron, and oxygen that is investigated for its potential in advanced electrochemical energy storage.
What is Na2FeO2 used for?
What is the band gap of Na2FeO2?
Is Na2FeO2 a metal, semiconductor, or insulator?
Is Na2FeO2 thermodynamically stable?
What is the crystal structure of Na2FeO2?
How many polymorphs of Na2FeO2 are known?
What elements does Na2FeO2 contain?
Where does the data for Na2FeO2 come from?
How It Compares
Within the layered sodium transition-metal oxides class.
Within the diverse group of layered sodium transition-metal oxides, Na2FeO2 occupies a distinct niche compared to more conventional members like NaFeO2 or NaCoO2. While many of its siblings are recognized for their robust stability in battery applications, Na2FeO2 is notable for its metastable nature, which provides a different structural framework for ion intercalation compared to the more common, highly stable oxides in this class.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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