ClF3
Chlorine trifluoride · CTF
Chlorine trifluoride is a highly reactive interhalogen compound used primarily as a powerful fluorinating agent in industrial and specialized chemical applications.
About Chlorine trifluoride
Chlorine trifluoride is a potent interhalogen compound that functions as a strong oxidizing agent. Its unique electronic configuration and semiconducting nature make it a highly reactive species capable of fluorinating a wide range of materials under controlled conditions.
As a thermodynamically stable compound, it is frequently utilized in specialized industrial processes where aggressive chemical reactivity is required. Its structural versatility is evidenced by the numerous crystalline forms documented in scientific databases, highlighting its importance in chemical synthesis.
Key Properties
Cross-validated computational properties for Chlorine trifluoride, 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 ClF3. 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 ClF3, 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. |
|---|---|---|---|---|---|
| — | — | 2.88 | 0.0000 | -0.957 | — |
| Pnma (No. 62) | orthorhombic | 2.63 | 0.0000 | -0.632 | — |
| P21/c (No. 14) | monoclinic | 2.52 | 0.0000 | -2.857 | 2.50 |
| Pnma (No. 62) | orthorhombic | 2.63 | 0.0030 | -2.854 | 2.69 |
| P1 (No. 1) | triclinic | 2.45 | 0.0249 | -0.607 | — |
| — | — | 2.73 | 0.0281 | -0.929 | — |
| — | — | 2.57 | 0.1070 | -0.850 | — |
| Cm (No. 8) | monoclinic | 2.44 | 0.1435 | -0.488 | — |
| — | — | 0.00 | 0.8497 | -0.107 | — |
| — | — | 0.00 | 1.1136 | 0.157 | — |
| — | — | 0.00 | 1.1471 | 0.190 | — |
| — | — | 0.00 | 1.1558 | 0.199 | — |
Applications
Where Chlorine trifluoride is used.
Patent Landscape
1 patent reference ClF3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 5294262 | Method of cleaning a process tube with ClF.sub.3 gas and controlling the temperature of process | — | — |
Frequently Asked Questions
Common questions about Chlorine trifluoride, answered from cross-validated data.
What is ClF3?
Chlorine trifluoride is a highly reactive interhalogen compound used primarily as a powerful fluorinating agent in industrial and specialized chemical applications.
What is ClF3 used for?
What is the band gap of ClF3?
Is ClF3 a metal, semiconductor, or insulator?
Is ClF3 thermodynamically stable?
What is the crystal structure of ClF3?
What is the density of ClF3?
How many polymorphs of ClF3 are known?
What elements does ClF3 contain?
Where does the data for ClF3 come from?
How It Compares
As a standalone interhalogen compound, chlorine trifluoride represents a critical benchmark for reactivity within its class, serving as a primary reagent for applications that demand extreme fluorinating power.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
Analyze ClF3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →