KO3
potassium ozonide · potassium trioxide
Potassium ozonide is a metastable, semiconducting inorganic compound primarily recognized for its role as a reactive oxygen source.
About potassium ozonide
Potassium ozonide is a unique inorganic compound characterized by its semiconducting electronic nature. As a metastable species, it represents a reactive and highly specific chemical state within the potassium-oxygen system, drawing significant interest for its complex structural chemistry.
Its importance lies in its role as a powerful oxidizing agent and a potential source of reactive oxygen species. Researchers study this compound to better understand the stability of higher-order oxides and their behavior in controlled chemical environments.
Key Properties
Cross-validated computational properties for potassium ozonide, 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.
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 KO3. 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 KO3, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -0.881 | — |
| — | — | 0.00 | 0.0008 | -0.880 | — |
| I4/mcm (No. 140) | tetragonal | 0.50 | 0.0312 | -0.735 | — |
| Imm2 (No. 44) | orthorhombic | 0.80 | 0.0512 | -0.715 | — |
| Imm2 (No. 44) | orthorhombic | 0.87 | 0.0933 | -4.649 | 1.85 |
| I4/mcm (No. 140) | tetragonal | 0.65 | 0.0970 | -4.645 | 2.05 |
| — | — | 0.00 | 0.9728 | 0.092 | — |
| — | — | 0.00 | 1.6646 | 0.784 | — |
| — | — | 0.00 | 1.6914 | 0.810 | — |
| — | — | 0.00 | 1.7046 | 0.824 | — |
| Cm (No. 8) | monoclinic | — | — | — | 1.76 |
| P1 (No. 1) | triclinic | — | — | — | 1.33 |
Applications
Where potassium ozonide is used.
Frequently Asked Questions
Common questions about potassium ozonide, answered from cross-validated data.
What is KO3?
Potassium ozonide is a metastable, semiconducting inorganic compound primarily recognized for its role as a reactive oxygen source.
What is KO3 used for?
What is the band gap of KO3?
Is KO3 a metal, semiconductor, or insulator?
Is KO3 thermodynamically stable?
What is the crystal structure of KO3?
How many polymorphs of KO3 are known?
What elements does KO3 contain?
Where does the data for KO3 come from?
How It Compares
As a distinct member of the alkali metal ozonide family, this compound occupies a specialized niche where structural metastability dictates its reactivity. Unlike more common, highly stable binary oxides, it requires precise conditions to maintain its integrity, serving as a critical subject for fundamental studies on oxygen-rich inorganic frameworks.
Data sources & attribution
- 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)
- 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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