NiO2
Nickel dioxide · Nickel(IV) oxide
Nickel dioxide is a high-oxidation state nickel compound that serves as a key material in electrochemical systems. It is primarily utilized as an active component in the positive electrodes of rechargeable battery technologies.
Overview
Key Properties
Cross-validated computational properties for Nickel dioxide, aggregated across 5 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.
0.02–1.81 eV
Range across DFT structures
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.
0.127 eV/atom
Best (lowest) across sources
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.
Above hull
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
252
5 databases, 29 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of NiO2. 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.
1.00 / 1.00
Trust tier: high
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
3
jarvis, materials_project, nomad
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for NiO2, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 1.81 | 0.1266 | -5.913 | 3.17 |
| R-3m (No. 166) | trigonal | 1.60 | 0.1298 | -5.910 | 4.63 |
| P-3m1 (No. 164) | trigonal | 1.46 | 0.1334 | -5.906 | 4.81 |
| Fd-3m (No. 227) | cubic | 1.48 | 0.1402 | -5.899 | 4.81 |
| P63/mmc (No. 194) | hexagonal | 1.27 | 0.1523 | -5.887 | 3.89 |
| I4/m (No. 87) | tetragonal | 0.78 | 0.1978 | -5.842 | 4.65 |
| P3m1 (No. 156) | trigonal | 0.00 | 0.2073 | -5.832 | 4.75 |
| Pnma (No. 62) | orthorhombic | 0.02 | 0.2127 | -5.827 | 5.23 |
| P3m1 (No. 156) | trigonal | 0.00 | 0.2877 | -5.752 | 4.68 |
| R3m (No. 160) | trigonal | 0.00 | 0.3259 | -5.714 | 4.58 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.3409 | -5.699 | 4.99 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.4597 | -5.580 | 4.85 |
Uses
Applications
Where Nickel dioxide is used.
Rechargeable batteriesElectrochemical sensorsCatalysis
Reference
Frequently Asked Questions
Common questions about Nickel dioxide, answered from cross-validated data.
What is NiO2?
Nickel dioxide is a high-oxidation state nickel compound that serves as a key material in electrochemical systems. It is primarily utilized as an active component in the positive electrodes of rechargeable battery technologies.
More questions
What is NiO2 used for?
Nickel dioxide (NiO2) is used in rechargeable batteries, electrochemical sensors, and catalysis.
What is the band gap of NiO2?
Nickel dioxide (NiO2) has a DFT-computed band gap of 0.02–1.81 eV across 252 reported structures.
Is NiO2 a metal, semiconductor, or insulator?
With a band gap up to 1.81 eV it is a semiconductor.
Is NiO2 thermodynamically stable?
Nickel dioxide (NiO2) has a lowest energy above hull of 0.127 eV/atom (above hull).
What is the crystal structure of NiO2?
The lowest-energy reported polymorph of Nickel dioxide (NiO2) is trigonal symmetry, space group R-3m (No. 166).
What is the density of NiO2?
The computed density of the ground-state structure of Nickel dioxide (NiO2) is 3.17 g/cm³.
How many polymorphs of NiO2 are known?
252 structures of NiO2 are reported across 5 databases, spanning 29 distinct space groups.
What elements does NiO2 contain?
Nickel dioxide (NiO2) contains Ni and O (2 elements).
Where does the data for NiO2 come from?
NiO2 data is cross-referenced from materials_project, jarvis, nomad.
Explore
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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