ClF3
Chlorine trifluoride · CTF
Chlorine trifluoride is a highly reactive interhalogen compound that exists as a colorless gas or liquid. It is primarily utilized as a powerful fluorinating agent and as a specialized oxidizer in industrial and research settings.
ClF
Overview
Key Properties
Cross-validated computational properties for Chlorine trifluoride, 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.
2.52–2.63 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
20
3 databases, 7 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 2.52 | 0.0000 | -4.501 | 2.50 |
| Pnma (No. 62) | orthorhombic | 2.63 | 0.0030 | -4.498 | 2.69 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.28 |
| P1 (No. 1) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 2.35 |
| P1 (No. 1) | Triclinic | — | — | — | 1.98 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.20 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.12 |
| Cmm2 (No. 35) | Orthorhombic | — | — | — | 4.97 |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | Orthorhombic | — | — | — | 2.30 |
Uses
Applications
Where Chlorine trifluoride is used.
Rocket propellant oxidizerNuclear fuel processingSemiconductor manufacturingChemical synthesis
Reference
Frequently Asked Questions
Common questions about Chlorine trifluoride, answered from cross-validated data.
What is ClF3?
Chlorine trifluoride is a highly reactive interhalogen compound that exists as a colorless gas or liquid. It is primarily utilized as a powerful fluorinating agent and as a specialized oxidizer in industrial and research settings.
More questions
What is ClF3 used for?
Chlorine trifluoride (ClF3) is used in rocket propellant oxidizer, nuclear fuel processing, semiconductor manufacturing, and chemical synthesis.
What is the band gap of ClF3?
Chlorine trifluoride (ClF3) has a DFT-computed band gap of 2.52–2.63 eV across 20 reported structures.
Is ClF3 a metal, semiconductor, or insulator?
With a band gap up to 2.63 eV it is a semiconductor.
Is ClF3 thermodynamically stable?
Yes — Chlorine trifluoride (ClF3) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of ClF3?
The lowest-energy reported polymorph of Chlorine trifluoride (ClF3) is monoclinic symmetry, space group P21/c (No. 14).
What is the density of ClF3?
The computed density of the ground-state structure of Chlorine trifluoride (ClF3) is 2.50 g/cm³.
How many polymorphs of ClF3 are known?
20 structures of ClF3 are reported across 3 databases, spanning 7 distinct space groups.
What elements does ClF3 contain?
Chlorine trifluoride (ClF3) contains Cl and F (2 elements).
Where does the data for ClF3 come from?
ClF3 data is cross-referenced from materials_project, mpaloe, jarvis.
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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