N2O3
dinitrogen trioxide · nitrogen sesquioxide
Dinitrogen trioxide is a reactive and unstable nitrogen oxide that functions primarily as a chemical intermediate.
About dinitrogen trioxide
Dinitrogen trioxide is a binary nitrogen oxide that exists as a semiconducting molecular compound. Its electronic structure and bonding characteristics make it a subject of interest in fundamental chemical studies, particularly regarding the behavior of nitrogen-oxygen species.
Due to its thermodynamic position above the hull, this compound is considered inherently unstable under standard conditions. It typically functions as a transient or reactive intermediate in specialized chemical processes rather than a stable bulk material.
Key Properties
Cross-validated computational properties for dinitrogen trioxide, aggregated across 5 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 N2O3. 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 N2O3, 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 | 1.11 | 0.1383 | -0.028 | — |
| — | — | 1.14 | 0.1549 | -0.301 | — |
| P212121 (No. 19) | orthorhombic | 0.96 | 0.1730 | -6.748 | 1.67 |
| Pmmn (No. 59) | orthorhombic | 0.00 | 1.2035 | -5.718 | 1.39 |
| Pnma (No. 62) | orthorhombic | 0.00 | 1.2170 | -5.704 | 1.58 |
| Pnma (No. 62) | orthorhombic | 0.46 | 1.2243 | -5.697 | 1.46 |
| — | — | 0.83 | 1.2918 | 0.836 | — |
| P212121 (No. 19) | orthorhombic | — | — | — | 1.68 |
| P212121 (No. 19) | orthorhombic | — | — | — | 1.67 |
| P212121 (No. 19) | orthorhombic | — | — | — | 1.78 |
| P212121 (No. 19) | orthorhombic | — | — | — | 1.75 |
Applications
Where dinitrogen trioxide is used.
Frequently Asked Questions
Common questions about dinitrogen trioxide, answered from cross-validated data.
What is N2O3?
Dinitrogen trioxide is a reactive and unstable nitrogen oxide that functions primarily as a chemical intermediate.
What is N2O3 used for?
What is the band gap of N2O3?
Is N2O3 a metal, semiconductor, or insulator?
Is N2O3 thermodynamically stable?
What is the crystal structure of N2O3?
How many polymorphs of N2O3 are known?
What elements does N2O3 contain?
Where does the data for N2O3 come from?
How It Compares
As a unique nitrogen oxide, dinitrogen trioxide occupies a distinct niche in inorganic chemistry. Unlike more stable oxides of nitrogen, its relative instability highlights the complex energetic landscape of nitrogen-oxygen bonding, serving as a critical reference point for understanding the limitations of nitrogen-based molecular architectures.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- 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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