Br2O
dibromine monoxide · bromine monoxide
Dibromine monoxide is a metastable, semiconducting halogen oxide used primarily as a reactive intermediate in specialized chemical synthesis.
About dibromine monoxide
Dibromine monoxide is a reactive inorganic oxide that exists as a metastable compound. Its electronic character as a semiconductor distinguishes it from more common, highly insulating halogen oxides, marking it as a subject of interest for specialized chemical synthesis and atmospheric studies.
Due to its inherent instability, this compound is primarily utilized in controlled laboratory environments. It serves as a critical intermediate in various halogenation reactions, where its unique bonding environment allows for precise chemical transformations that are difficult to achieve with more stable reagents.
Key Properties
Cross-validated computational properties for dibromine monoxide, 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 Br2O. 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 Br2O, 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. |
|---|---|---|---|---|---|
| — | — | 0.37 | 0.0000 | -0.180 | — |
| — | — | 1.27 | 0.0167 | -0.163 | — |
| Pna21 (No. 33) | orthorhombic | 1.39 | 0.0443 | -2.807 | 4.09 |
| Pna21 (No. 33) | orthorhombic | 1.14 | 0.1340 | 0.130 | — |
| P1 (No. 1) | triclinic | 0.59 | 0.1812 | 0.177 | — |
| Pm (No. 6) | monoclinic | 0.00 | 0.3379 | 0.334 | — |
| Pmm2 (No. 25) | orthorhombic | 0.00 | 0.3420 | 0.338 | — |
| — | — | 0.00 | 0.4841 | 0.304 | — |
| — | — | 0.00 | 1.4591 | 1.279 | — |
| P-1 (No. 2) | triclinic | — | — | — | 7.49 |
| P1 (No. 1) | triclinic | — | — | — | 4.70 |
| P1 (No. 1) | triclinic | — | — | — | 7.35 |
Applications
Where dibromine monoxide is used.
Frequently Asked Questions
Common questions about dibromine monoxide, answered from cross-validated data.
What is Br2O?
Dibromine monoxide is a metastable, semiconducting halogen oxide used primarily as a reactive intermediate in specialized chemical synthesis.
What is Br2O used for?
What is the band gap of Br2O?
Is Br2O a metal, semiconductor, or insulator?
Is Br2O thermodynamically stable?
What is the crystal structure of Br2O?
What is the density of Br2O?
How many polymorphs of Br2O are known?
What elements does Br2O contain?
Where does the data for Br2O come from?
How It Compares
As a member of the halogen oxide family, dibromine monoxide occupies a unique niche defined by its metastability and semiconducting nature. Unlike more stable, highly oxidized halogen species, this compound provides a reactive pathway for chemical synthesis, serving as a versatile building block in specialized inorganic research.
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.
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