Na2NiO3
Na2NiO3 is a semiconducting, metastable layered oxide used primarily in research for sodium-ion battery electrode materials.
About Na2NiO3
Na2NiO3 is a semiconducting member of the layered sodium transition-metal oxide family. Its structural arrangement is characterized by alternating layers of sodium and transition-metal oxygen octahedra, which facilitate ion mobility within the crystal lattice.
As a metastable phase, this compound is of significant interest in the development of next-generation energy storage systems. Its specific electronic properties make it a subject of ongoing investigation for potential use as a cathode material in sodium-ion battery technologies.
Key Properties
Cross-validated computational properties for Na2NiO3, aggregated across 4 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 Na2NiO3. 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 Na2NiO3, 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/c (No. 15) | monoclinic | 0.70 | 0.0000 | -1.381 | — |
| C2/m (No. 12) | monoclinic | 0.70 | 0.0153 | -1.366 | — |
| C2/m (No. 12) | monoclinic | 1.30 | 0.0406 | -5.165 | 4.00 |
| C2/c (No. 15) | monoclinic | 0.85 | 0.0451 | -5.161 | 4.08 |
| — | — | 1.24 | 0.1432 | -1.175 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 4.00 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.30 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.21 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.23 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.08 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.26 |
Applications
Where Na2NiO3 is used.
Frequently Asked Questions
Common questions about Na2NiO3, answered from cross-validated data.
What is Na2NiO3?
Na2NiO3 is a semiconducting, metastable layered oxide used primarily in research for sodium-ion battery electrode materials.
What is Na2NiO3 used for?
What is the band gap of Na2NiO3?
Is Na2NiO3 a metal, semiconductor, or insulator?
Is Na2NiO3 thermodynamically stable?
What is the crystal structure of Na2NiO3?
How many polymorphs of Na2NiO3 are known?
What elements does Na2NiO3 contain?
Where does the data for Na2NiO3 come from?
How It Compares
Within the layered sodium transition-metal oxides class.
Within the diverse family of layered sodium transition-metal oxides, Na2NiO3 occupies a unique space compared to more common members like NaCoO2 or NaNiO2. While many of its siblings are highly stable and widely utilized, Na2NiO3 represents a more complex, metastable structural variant that offers different electrochemical pathways for sodium intercalation.
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.
Analyze Na2NiO3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →