ClO3
Chlorine trioxide
Chlorine trioxide is a highly reactive and unstable chemical species that exists primarily as a transient intermediate in atmospheric chemistry and laboratory studies. Due to its extreme instability, it does not have practical applications and is mainly studied to understand the complex reactions involving chlorine and oxygen in the environment.
Key Properties
Cross-validated computational properties for ClO3, 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.
Reported Structures
Lowest-energy structures reported for ClO3, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 1.21 | 0.0000 | -4.512 | 2.43 |
| Cc (No. 9) | monoclinic | 0.00 | 0.4344 | -4.078 | 1.74 |
| Cc (No. 9) | Monoclinic | — | — | — | 2.25 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.52 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.72 |
| Pm (No. 6) | Monoclinic | — | — | — | 2.44 |
| Pm (No. 6) | Monoclinic | — | — | — | 2.87 |
| Pc (No. 7) | Monoclinic | — | — | — | 2.69 |
| Pc (No. 7) | Monoclinic | — | — | — | 2.66 |
| C2 (No. 5) | Monoclinic | — | — | — | 4.76 |
| P1 (No. 1) | Triclinic | — | — | — | 2.57 |
| P1 (No. 1) | Triclinic | — | — | — | 2.74 |
Frequently Asked Questions
Common questions about ClO3, answered from cross-validated data.
What is ClO3?
Chlorine trioxide is a highly reactive and unstable chemical species that exists primarily as a transient intermediate in atmospheric chemistry and laboratory studies. Due to its extreme instability, it does not have practical applications and is mainly studied to understand the complex reactions involving chlorine and oxygen in the environment.
What is the band gap of ClO3?
Is ClO3 a metal, semiconductor, or insulator?
Is ClO3 thermodynamically stable?
What is the crystal structure of ClO3?
What is the density of ClO3?
How many polymorphs of ClO3 are known?
What elements does ClO3 contain?
Where does the data for ClO3 come from?
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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