IO2F
IO2F is a thermodynamically stable, semiconducting inorganic compound containing iodine, oxygen, and fluorine.
About IO2F
IO2F is a unique inorganic compound composed of iodine, oxygen, and fluorine. As a thermodynamically stable material located on the convex hull, it exhibits a robust structural framework that has been documented across multiple crystallographic databases. Its semiconducting nature makes it an intriguing subject for electronic and optical research. The compound's ability to maintain stability while incorporating these specific elements suggests potential for specialized chemical applications where precise electronic control is required. Its structural diversity, evidenced by several reported configurations, highlights its versatility as a building block in inorganic synthesis.
Key Properties
Cross-validated computational properties for IO2F, 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.
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 IO2F. 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 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. |
|---|---|---|---|---|---|
| — | — | 2.91 | 0.0000 | -0.995 | — |
| P212121 (No. 19) | orthorhombic | 2.91 | 0.0000 | -4.469 | 5.06 |
| P212121 (No. 19) | orthorhombic | 2.77 | 0.0000 | -0.741 | — |
| P-1 (No. 2) | triclinic | — | — | — | 5.28 |
| P-1 (No. 2) | triclinic | — | — | — | 6.77 |
| P212121 (No. 19) | orthorhombic | — | — | — | 4.98 |
| P-1 (No. 2) | triclinic | — | — | — | 4.69 |
Applications
Where IO2F is used.
Frequently Asked Questions
Common questions about IO2F, answered from cross-validated data.
What is IO2F?
IO2F is a thermodynamically stable, semiconducting inorganic compound containing iodine, oxygen, and fluorine.
What is IO2F used for?
What is the band gap of IO2F?
Is IO2F a metal, semiconductor, or insulator?
Is IO2F thermodynamically stable?
What is the crystal structure of IO2F?
What is the density of IO2F?
How many polymorphs of IO2F are known?
What elements does IO2F contain?
Where does the data for IO2F come from?
How It Compares
As a distinct inorganic entity, IO2F occupies a unique niche in materials science. Without direct structural siblings in this specific classification, it stands as a standalone reference point for iodine-based oxyfluorides, serving as a benchmark for stability and electronic behavior in complex halogen-chalcogen systems.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- 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)
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