IF3
Iodine trifluoride
Iodine trifluoride is a highly reactive interhalogen compound that exists as a yellow solid. It is primarily used as a fluorinating agent in specialized chemical synthesis and laboratory research.
FI
Overview
Key Properties
Cross-validated computational properties for Iodine 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.
2.11 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.
0.091 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
56
3 databases, 15 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for IF3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.11 | 0.0915 | -3.497 | 4.19 |
| C2/c (No. 15) | Monoclinic | — | — | — | 6.20 |
| P1 (No. 1) | Triclinic | — | — | — | 6.11 |
| P1 (No. 1) | Triclinic | — | — | — | 6.18 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.83 |
| Pmmm (No. 47) | Orthorhombic | — | — | — | 4.39 |
| Pm (No. 6) | Monoclinic | — | — | — | 3.95 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 4.07 |
| C2 (No. 5) | Monoclinic | — | — | — | 4.08 |
| P1 (No. 1) | Triclinic | — | — | — | 1.83 |
| P1 (No. 1) | Triclinic | — | — | — | 3.18 |
| P1 (No. 1) | Triclinic | — | — | — | 6.24 |
Uses
Applications
Where Iodine trifluoride is used.
Chemical synthesisFluorinating agentLaboratory research
Reference
Frequently Asked Questions
Common questions about Iodine trifluoride, answered from cross-validated data.
What is IF3?
Iodine trifluoride is a highly reactive interhalogen compound that exists as a yellow solid. It is primarily used as a fluorinating agent in specialized chemical synthesis and laboratory research.
More questions
What is IF3 used for?
Iodine trifluoride (IF3) is used in chemical synthesis, fluorinating agent, and laboratory research.
What is the band gap of IF3?
Iodine trifluoride (IF3) has a DFT-computed band gap of 2.11 eV across 56 reported structures.
Is IF3 a metal, semiconductor, or insulator?
With a band gap up to 2.11 eV it is a semiconductor.
Is IF3 thermodynamically stable?
Iodine trifluoride (IF3) has a lowest energy above hull of 0.091 eV/atom (metastable).
What is the crystal structure of IF3?
The lowest-energy reported polymorph of Iodine trifluoride (IF3) is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of IF3?
The computed density of the ground-state structure of Iodine trifluoride (IF3) is 4.19 g/cm³.
How many polymorphs of IF3 are known?
56 structures of IF3 are reported across 3 databases, spanning 15 distinct space groups.
What elements does IF3 contain?
Iodine trifluoride (IF3) contains F and I (2 elements).
Where does the data for IF3 come from?
IF3 data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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