N2O5
dinitrogen pentoxide · nitrogen pentoxide, nitric anhydride
Dinitrogen pentoxide is a reactive, semiconducting nitrogen oxide primarily used as a potent nitrating agent in chemical manufacturing and laboratory synthesis.
About dinitrogen pentoxide
Dinitrogen pentoxide is a binary nitrogen oxide that exists as a semiconducting molecular solid. Its unique chemical structure makes it a highly reactive species, serving as a powerful nitrating agent in organic synthesis and industrial chemical processes. The compound is considered near-hull in thermodynamic stability, suggesting it is a viable target for synthesis under controlled conditions. Its status as a well-documented material across multiple databases highlights its importance in fundamental nitrogen chemistry and reactive intermediate research.
Key Properties
Cross-validated computational properties for dinitrogen pentoxide, 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 N2O5. 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 N2O5, 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. |
|---|---|---|---|---|---|
| — | — | 1.37 | 0.0046 | -0.430 | — |
| P63/mmc (No. 194) | hexagonal | 0.68 | 0.0076 | -6.525 | 2.20 |
| P63/mmc (No. 194) | hexagonal | 0.93 | 0.0593 | -0.100 | — |
| P63/mmc (No. 194) | hexagonal | 0.93 | 0.0593 | -0.100 | — |
| P63/mmc (No. 194) | hexagonal | — | — | — | 2.11 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 2.01 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 2.15 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 2.03 |
Applications
Where dinitrogen pentoxide is used.
Frequently Asked Questions
Common questions about dinitrogen pentoxide, answered from cross-validated data.
What is N2O5?
Dinitrogen pentoxide is a reactive, semiconducting nitrogen oxide primarily used as a potent nitrating agent in chemical manufacturing and laboratory synthesis.
What is N2O5 used for?
What is the band gap of N2O5?
Is N2O5 a metal, semiconductor, or insulator?
Is N2O5 thermodynamically stable?
What is the crystal structure of N2O5?
What is the density of N2O5?
How many polymorphs of N2O5 are known?
What elements does N2O5 contain?
Where does the data for N2O5 come from?
How It Compares
As a distinct nitrogen oxide, dinitrogen pentoxide occupies a specialized niche in inorganic chemistry, characterized by its high reactivity and volatility compared to more stable, lower-order nitrogen oxides. It serves as a primary example of a reactive anhydride within the nitrogen-oxygen system.
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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