IO2F
Iodine dioxide fluoride is a reactive inorganic compound containing iodine, oxygen, and fluorine. It is primarily utilized as a specialized reagent in chemical synthesis and research involving halogen chemistry.
FIO
Overview
Key Properties
Cross-validated computational properties for IO2F, 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.
2.90 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.
6
4 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for IO2F, 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. |
|---|---|---|---|---|---|
| P212121 (No. 19) | orthorhombic | 2.90 | 0.0000 | -4.469 | 5.06 |
| P212121 (No. 19) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.25 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.77 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.69 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.28 |
Uses
Applications
Where IO2F is used.
Chemical synthesisHalogen research
Reference
Frequently Asked Questions
Common questions about IO2F, answered from cross-validated data.
What is IO2F?
Iodine dioxide fluoride is a reactive inorganic compound containing iodine, oxygen, and fluorine. It is primarily utilized as a specialized reagent in chemical synthesis and research involving halogen chemistry.
More questions
What is IO2F used for?
IO2F is used in chemical synthesis and halogen research.
What is the band gap of IO2F?
IO2F has a DFT-computed band gap of 2.90 eV across 6 reported structures.
Is IO2F a metal, semiconductor, or insulator?
With a band gap up to 2.90 eV it is a semiconductor.
Is IO2F thermodynamically stable?
Yes — IO2F sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of IO2F?
The lowest-energy reported polymorph of IO2F is orthorhombic symmetry, space group P212121 (No. 19).
What is the density of IO2F?
The computed density of the ground-state structure of IO2F is 5.06 g/cm³.
How many polymorphs of IO2F are known?
6 structures of IO2F are reported across 4 databases, spanning 3 distinct space groups.
What elements does IO2F contain?
IO2F contains F, I, and O (3 elements).
Where does the data for IO2F come from?
IO2F data is cross-referenced from materials_project, jarvis, cod, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- mpaloe — Data from mpaloe.
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