ClF
Chlorine monofluoride · Chlorine fluoride
Chlorine monofluoride is a reactive, metastable interhalogen compound used extensively as a powerful fluorinating and oxidizing agent in chemical synthesis.
About Chlorine monofluoride
Chlorine monofluoride is a reactive interhalogen compound formed by the combination of chlorine and fluorine. As a metastable species, it exhibits significant chemical reactivity that makes it a potent agent in various synthetic and industrial chemical processes.
Characterized by its semiconducting electronic nature, this compound plays a specialized role in high-energy chemistry. Its ability to act as a strong fluorinating agent is highly valued in laboratory settings where precise control over halogenation reactions is required.
Key Properties
Cross-validated computational properties for Chlorine monofluoride, 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 ClF. 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 ClF, 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. |
|---|---|---|---|---|---|
| — | — | 1.79 | 0.0000 | -0.679 | — |
| P21/c (No. 14) | monoclinic | 2.09 | 0.0438 | -0.377 | — |
| P21/c (No. 14) | monoclinic | 2.09 | 0.0612 | -2.460 | 2.43 |
| P1 (No. 1) | triclinic | 1.22 | 0.1687 | -0.252 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.5855 | 0.164 | — |
| — | — | 0.00 | 0.8826 | 0.203 | — |
| — | — | 0.00 | 0.8953 | 0.216 | — |
| — | — | 0.00 | 0.8997 | 0.220 | — |
| — | — | 0.00 | 0.9826 | 0.303 | — |
| — | — | 0.00 | 0.9954 | 0.316 | — |
| — | — | 0.00 | 1.0774 | 0.398 | — |
| P1 (No. 1) | triclinic | — | — | — | 2.34 |
Applications
Where Chlorine monofluoride is used.
Patent Landscape
1 patent reference ClF or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 10982811 | Material, storage container using the material, valve attached to the storage container, method of storing ClF | — | — |
Frequently Asked Questions
Common questions about Chlorine monofluoride, answered from cross-validated data.
What is ClF?
Chlorine monofluoride is a reactive, metastable interhalogen compound used extensively as a powerful fluorinating and oxidizing agent in chemical synthesis.
What is ClF used for?
What is the band gap of ClF?
Is ClF a metal, semiconductor, or insulator?
Is ClF thermodynamically stable?
What is the crystal structure of ClF?
How many polymorphs of ClF are known?
What elements does ClF contain?
Where does the data for ClF come from?
How It Compares
As a primary interhalogen compound, chlorine monofluoride serves as a fundamental building block in halogen chemistry. It occupies a unique position due to its specific reactivity profile, which distinguishes it from more stable or complex halogen-based molecules, functioning as a critical reagent for specialized chemical synthesis.
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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