Na2Ni3O7
Na2Ni3O7 is a metastable, semiconducting layered oxide containing sodium, nickel, and oxygen that is studied for its structural properties in electrochemical systems.
About Na2Ni3O7
Na2Ni3O7 belongs to the class of layered sodium transition-metal oxides, characterized by its semiconducting electronic nature. As a metastable phase, it represents a complex structural arrangement within the sodium-nickel-oxygen system, offering unique pathways for ion mobility and structural transformation.
This compound is primarily of interest in materials science research for its potential in electrochemical applications. Its structural complexity, evidenced by multiple reported configurations across databases, makes it a subject of study for those investigating the fundamental behavior of layered oxides in battery-related environments.
Key Properties
Cross-validated computational properties for Na2Ni3O7, 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 Na2Ni3O7. 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 Na2Ni3O7, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.59 | 0.0265 | -1.132 | — |
| P1 (No. 1) | triclinic | 1.11 | 0.0784 | -5.578 | 4.05 |
| P1 (No. 1) | triclinic | — | — | — | 4.18 |
| P1 (No. 1) | triclinic | — | — | — | 4.11 |
| P1 (No. 1) | triclinic | — | — | — | 4.05 |
Applications
Where Na2Ni3O7 is used.
Frequently Asked Questions
Common questions about Na2Ni3O7, answered from cross-validated data.
What is Na2Ni3O7?
Na2Ni3O7 is a metastable, semiconducting layered oxide containing sodium, nickel, and oxygen that is studied for its structural properties in electrochemical systems.
What is Na2Ni3O7 used for?
What is the band gap of Na2Ni3O7?
Is Na2Ni3O7 a metal, semiconductor, or insulator?
Is Na2Ni3O7 thermodynamically stable?
What is the crystal structure of Na2Ni3O7?
How many polymorphs of Na2Ni3O7 are known?
What elements does Na2Ni3O7 contain?
Where does the data for Na2Ni3O7 come from?
How It Compares
Within the layered sodium transition-metal oxides class.
Within the diverse family of layered sodium transition-metal oxides, Na2Ni3O7 occupies a distinct niche compared to more common members like NaNiO2 or Na2Ti3O7. While many of its siblings are studied for their robust stability in commercial applications, this compound is notable for its metastable character, which provides a different structural perspective on how transition metals coordinate with sodium and oxygen layers.
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.
Analyze Na2Ni3O7 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →