IrO2
Iridium dioxide · Iridium(IV) oxide
Iridium dioxide is a metallic, thermodynamically stable oxide widely utilized as a high-performance catalyst for oxygen-evolution reactions.
About Iridium dioxide
Iridium dioxide is a robust, metallic oxide that sits firmly on the thermodynamic convex hull, marking it as a highly stable material. Its unique electronic configuration allows for efficient charge transfer, making it a cornerstone in the development of advanced electrocatalytic systems.
This compound is widely recognized for its role in oxygen-evolution reactions. Due to its excellent chemical durability and catalytic activity, it is frequently employed in demanding environments where stable performance is critical for electrochemical efficiency.
Key Properties
Cross-validated computational properties for Iridium dioxide, aggregated across 6 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 IrO2. 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 IrO2, 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. |
|---|---|---|---|---|---|
| P42/mnm (No. 136) | tetragonal | 0.00 | 0.0000 | -0.949 | — |
| — | — | 0.00 | 0.0000 | -1.066 | — |
| P42/mnm (No. 136) | tetragonal | 0.00 | 0.0000 | -7.506 | 11.55 |
| — | — | 0.00 | 0.0019 | -1.064 | — |
| — | — | 0.00 | 0.0093 | -1.057 | — |
| — | — | 0.00 | 0.0540 | -1.012 | — |
| — | — | 0.00 | 0.0698 | -0.996 | — |
| Pa-3 (No. 205) | cubic | 0.00 | 0.0756 | -7.430 | 12.63 |
| — | — | 0.00 | 0.0961 | -0.970 | — |
| — | — | 0.00 | 0.1065 | -0.960 | — |
| — | — | 0.00 | 0.1256 | -0.941 | — |
| — | — | 0.00 | 0.2540 | -0.812 | — |
Applications
Where Iridium dioxide is used.
Frequently Asked Questions
Common questions about Iridium dioxide, answered from cross-validated data.
What is IrO2?
Iridium dioxide is a metallic, thermodynamically stable oxide widely utilized as a high-performance catalyst for oxygen-evolution reactions.
What is IrO2 used for?
What is the band gap of IrO2?
Is IrO2 a metal, semiconductor, or insulator?
Is IrO2 thermodynamically stable?
What is the crystal structure of IrO2?
How many polymorphs of IrO2 are known?
What elements does IrO2 contain?
Where does the data for IrO2 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the lithium-based transition metal oxides such as LiCoO2 or LiMn2O4, which are primarily studied for their intercalation properties in battery cathodes, IrO2 is distinguished by its metallic conductivity and superior performance as an oxygen-evolution catalyst. While oxides like LaMnO3 or BiFeO3 are often explored for their magnetic or multiferroic properties, IrO2 is specifically optimized for its ability to facilitate the complex electron-transfer processes required for water splitting.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts 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)
- 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)
- 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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