NiO
Nickel(II) oxide · Bunsenite
Nickel(II) oxide is a stable, semiconducting binary oxide frequently employed as a catalyst for oxygen-evolution processes.
About Nickel(II) oxide
Nickel(II) oxide is a robust, thermodynamically stable binary oxide that functions as a semiconducting material. Its structural simplicity and high chemical stability make it a fundamental building block in materials science, particularly for researchers investigating surface-active oxygen-evolution catalysts.
Due to its extensive characterization across numerous structural databases, this compound serves as a reliable benchmark for catalytic performance. It is widely utilized in the development of electrochemical cells and energy conversion technologies where reliable oxygen-evolution kinetics are required.
Key Properties
Cross-validated computational properties for Nickel(II) oxide, 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 NiO. 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 NiO, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 2.30 | 0.0000 | -6.582 | 6.76 |
| P6/mmm (No. 191) | hexagonal | 0.00 | 1.3138 | -5.268 | 4.86 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.47 |
| Fm-3m (No. 225) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 2.13 |
| Fm-3m (No. 225) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.85 |
| P1 (No. 1) | Triclinic | — | — | — | 1.65 |
| C2 (No. 5) | Monoclinic | — | — | — | 5.41 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.49 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.56 |
| P1 (No. 1) | Triclinic | — | — | — | 3.43 |
Synthesis Routes
Literature-extracted synthesis procedures targeting NiO.
Applications
Where Nickel(II) oxide is used.
Frequently Asked Questions
Common questions about Nickel(II) oxide, answered from cross-validated data.
What is NiO?
Nickel(II) oxide is a stable, semiconducting binary oxide frequently employed as a catalyst for oxygen-evolution processes.
What is NiO used for?
What is the band gap of NiO?
Is NiO a metal, semiconductor, or insulator?
Is NiO thermodynamically stable?
What is the crystal structure of NiO?
What is the density of NiO?
How many polymorphs of NiO are known?
How is NiO synthesized?
What elements does NiO contain?
Where does the data for NiO come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike complex ternary or quaternary oxides such as LiNiO2 or LaNiO3, which often feature intricate layered or perovskite structures, Nickel(II) oxide provides a straightforward binary platform for studying catalytic activity. While materials like La2NiO4 offer more nuanced electronic properties for specific electrochemical environments, NiO remains a foundational reference point for the class due to its inherent stability and well-documented behavior.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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