NaFe2O3
NaFe2O3 is a metastable, semiconducting layered oxide being investigated for its utility in sodium-ion battery technology.
About NaFe2O3
NaFe2O3 belongs to the class of layered sodium transition-metal oxides, characterized by a semiconducting electronic structure. As a metastable phase, it represents a unique configuration within the sodium-iron-oxygen system, offering distinct structural pathways for ion mobility.
This compound is of significant interest in materials science due to its potential as a cathode material for next-generation sodium-ion batteries. Its layered framework is designed to facilitate the reversible insertion and extraction of sodium ions, which is critical for developing sustainable and cost-effective energy storage solutions.
Key Properties
Cross-validated computational properties for NaFe2O3, 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.
Reported Structures
Lowest-energy structures reported for NaFe2O3, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.42 | 0.0863 | -7.127 | 4.63 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.1008 | -7.113 | 4.61 |
| C2/m (No. 12) | monoclinic | 0.29 | 0.1013 | -7.720 | 4.49 |
| P-3m1 (No. 164) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.63 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.05 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.94 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 4.61 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 5.05 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 4.92 |
Applications
Where NaFe2O3 is used.
Frequently Asked Questions
Common questions about NaFe2O3, answered from cross-validated data.
What is NaFe2O3?
NaFe2O3 is a metastable, semiconducting layered oxide being investigated for its utility in sodium-ion battery technology.
What is NaFe2O3 used for?
What is the band gap of NaFe2O3?
Is NaFe2O3 a metal, semiconductor, or insulator?
Is NaFe2O3 thermodynamically stable?
What is the crystal structure of NaFe2O3?
What is the density of NaFe2O3?
How many polymorphs of NaFe2O3 are known?
What elements does NaFe2O3 contain?
Where does the data for NaFe2O3 come from?
How It Compares
Within the layered sodium transition-metal oxides class.
Within the diverse family of layered sodium transition-metal oxides, NaFe2O3 occupies a distinct niche compared to more common members like NaFeO2 or NaCoO2. While many of its siblings are studied for their robust electrochemical performance in standard battery architectures, NaFe2O3 is notable for its metastable nature, which provides researchers with an alternative structural template for exploring ion transport mechanisms that differ from the more stable, commercially recognized oxides.
Related Compounds
Other Layered Sodium Transition-Metal Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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