Cl2O
Dichlorine monoxide · Chlorine monoxide, Dichlorine oxide
Dichlorine monoxide is a reactive, semiconducting oxide of chlorine often used as an intermediate in chemical synthesis.
About Dichlorine monoxide
Dichlorine monoxide is a reactive inorganic compound consisting of chlorine and oxygen. It functions as a semiconducting material and is primarily recognized for its role in chemical synthesis and as a precursor in various oxidation processes. Due to its chemical nature, it is often handled with caution in laboratory environments. The compound is characterized by its position above the thermodynamic hull, indicating that it is metastable and prone to decomposition under certain conditions. Despite this instability, it remains a subject of interest in structural chemistry, with numerous reported configurations across multiple databases highlighting its complex bonding behavior.
Key Properties
Cross-validated computational properties for Dichlorine monoxide, 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 Cl2O. 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 Cl2O, 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. |
|---|---|---|---|---|---|
| — | — | 1.93 | 0.0000 | -0.154 | — |
| — | — | 0.97 | 0.0247 | -0.130 | — |
| — | — | 0.95 | 0.0698 | -0.085 | — |
| I41/amd (No. 141) | tetragonal | 1.09 | 0.1799 | -2.878 | 2.16 |
| I41/amd (No. 141) | tetragonal | 1.00 | 0.2113 | 0.207 | — |
| P1 (No. 1) | triclinic | 0.14 | 0.3238 | 0.320 | — |
| Pmm2 (No. 25) | orthorhombic | 0.00 | 0.3923 | 0.388 | — |
| — | — | 1.03 | 0.5302 | 0.376 | — |
| — | — | 0.00 | 1.3441 | 1.190 | — |
| — | — | 0.00 | 1.6158 | 1.461 | — |
| Cm (No. 8) | monoclinic | — | — | — | 2.37 |
| I41/amd (No. 141) | tetragonal | — | — | — | 1.95 |
Applications
Where Dichlorine monoxide is used.
Frequently Asked Questions
Common questions about Dichlorine monoxide, answered from cross-validated data.
What is Cl2O?
Dichlorine monoxide is a reactive, semiconducting oxide of chlorine often used as an intermediate in chemical synthesis.
What is Cl2O used for?
What is the band gap of Cl2O?
Is Cl2O a metal, semiconductor, or insulator?
Is Cl2O thermodynamically stable?
What is the crystal structure of Cl2O?
What is the density of Cl2O?
How many polymorphs of Cl2O are known?
What elements does Cl2O contain?
Where does the data for Cl2O come from?
How It Compares
As a unique oxide of chlorine, this compound occupies a specialized niche in inorganic chemistry. Unlike more stable, inert oxides, its metastability defines its utility as a highly reactive reagent, setting it apart from more conventional, thermodynamically robust materials.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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