Na3NiO2
Na3NiO2 is a semiconducting sodium transition-metal oxide that serves as a structurally rich model for investigating layered materials in energy storage.
About Na3NiO2
Na3NiO2 is a semiconducting member of the layered sodium transition-metal oxide family. Its structural characteristics and thermodynamic positioning near the convex hull suggest it is a viable candidate for experimental synthesis and characterization within the broader landscape of sodium-ion battery materials. The compound benefits from significant data richness, with numerous documented structures across major databases. This wealth of information supports its role as an interesting subject for researchers investigating the interplay between sodium content and transition-metal oxidation states in layered oxide frameworks.
Key Properties
Cross-validated computational properties for Na3NiO2, 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 Na3NiO2. 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 Na3NiO2, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0360 | -1.250 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0544 | -1.231 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0564 | -1.229 | — |
| P42/mnm (No. 136) | tetragonal | 1.45 | 0.0792 | -4.477 | 2.56 |
| Ibam (No. 72) | orthorhombic | 0.00 | 0.0869 | -1.199 | — |
| Ibam (No. 72) | orthorhombic | 0.00 | 0.0871 | -1.198 | — |
| P21/c (No. 14) | monoclinic | 1.60 | 0.0954 | -4.460 | 2.85 |
| Pnma (No. 62) | orthorhombic | 1.33 | 0.1011 | -4.455 | 2.80 |
| P41212 (No. 92) | tetragonal | 1.59 | 0.1027 | -4.453 | 2.84 |
| Ibam (No. 72) | orthorhombic | 0.20 | 0.1324 | -4.423 | 3.12 |
| P41212 (No. 92) | tetragonal | — | — | — | 2.84 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.96 |
Applications
Where Na3NiO2 is used.
Frequently Asked Questions
Common questions about Na3NiO2, answered from cross-validated data.
What is Na3NiO2?
Na3NiO2 is a semiconducting sodium transition-metal oxide that serves as a structurally rich model for investigating layered materials in energy storage.
What is Na3NiO2 used for?
What is the band gap of Na3NiO2?
Is Na3NiO2 a metal, semiconductor, or insulator?
Is Na3NiO2 thermodynamically stable?
What is the crystal structure of Na3NiO2?
What is the density of Na3NiO2?
How many polymorphs of Na3NiO2 are known?
What elements does Na3NiO2 contain?
Where does the data for Na3NiO2 come from?
How It Compares
Within the layered sodium transition-metal oxides class.
Within the diverse group of layered sodium transition-metal oxides, Na3NiO2 occupies a distinct niche compared to more conventional stoichiometric compounds like NaNiO2 or NaFeO2. While many of its siblings are widely utilized as cathode materials, the unique composition of Na3NiO2 offers a different structural perspective on how sodium-rich environments influence the electronic properties of nickel-based oxide systems.
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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