I2O5
Iodine pentoxide · Iodic anhydride
Iodine pentoxide is a stable, semiconducting chemical compound used primarily as a potent oxidizing agent and in carbon monoxide detection.
About Iodine pentoxide
Iodine pentoxide is a thermodynamically stable oxide that serves as the anhydride of iodic acid. Its semiconducting electronic character and robust structural integrity make it a significant compound in inorganic chemistry, characterized by a well-documented structural profile across multiple databases.
This material is primarily valued for its high reactivity as an oxidant. It is frequently employed in specialized chemical sensing and analytical applications, particularly for the detection and removal of carbon monoxide from gas streams.
Key Properties
Cross-validated computational properties for Iodine pentoxide, 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.
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 I2O5. 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 I2O5, 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. |
|---|---|---|---|---|---|
| — | — | 2.79 | 0.0000 | -0.591 | — |
| P21/c (No. 14) | monoclinic | 2.69 | 0.0000 | -0.318 | — |
| P21/c (No. 14) | monoclinic | 2.68 | 0.0000 | -4.726 | 5.16 |
| P1 (No. 1) | triclinic | — | — | — | 8.82 |
| P1 (No. 1) | triclinic | — | — | — | 5.88 |
| P-1 (No. 2) | triclinic | — | — | — | 4.93 |
| P-1 (No. 2) | triclinic | — | — | — | 4.47 |
| P-1 (No. 2) | triclinic | — | — | — | 3.90 |
| P-1 (No. 2) | triclinic | — | — | — | 4.68 |
| C2 (No. 5) | monoclinic | — | — | — | 5.79 |
| Cm (No. 8) | monoclinic | — | — | — | 6.84 |
| Cm (No. 8) | monoclinic | — | — | — | 9.01 |
Applications
Where Iodine pentoxide is used.
Frequently Asked Questions
Common questions about Iodine pentoxide, answered from cross-validated data.
What is I2O5?
Iodine pentoxide is a stable, semiconducting chemical compound used primarily as a potent oxidizing agent and in carbon monoxide detection.
What is I2O5 used for?
What is the band gap of I2O5?
Is I2O5 a metal, semiconductor, or insulator?
Is I2O5 thermodynamically stable?
What is the crystal structure of I2O5?
How many polymorphs of I2O5 are known?
What elements does I2O5 contain?
Where does the data for I2O5 come from?
How It Compares
As a stable oxide of iodine, this compound represents a unique chemical entity that functions as a specialized reagent, standing apart from more common metallic or transition metal oxides due to its specific oxidative properties and non-metallic composition.
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.
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