BrO2
BrO2 is a metallic, metastable bromine oxide that is primarily studied for its complex structural properties in fundamental chemical research.
About BrO2
Bromine dioxide is a reactive inorganic compound composed of bromine and oxygen. It is characterized by its metallic electronic nature, distinguishing it from typical insulating oxides, and it exists as a metastable phase that sits above the thermodynamic hull.
Due to its inherent instability, this compound is primarily of interest in fundamental chemical studies and atmospheric science research. Its complex structural landscape is evidenced by the extensive number of configurations reported across various materials databases.
Key Properties
Cross-validated computational properties for BrO2, 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 BrO2. 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 BrO2, 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. |
|---|---|---|---|---|---|
| — | — | 0.52 | 0.0308 | -0.115 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.3711 | -3.639 | 2.97 |
| Pmmm (No. 47) | orthorhombic | 0.00 | 0.5140 | 0.506 | — |
| — | — | 0.00 | 0.5569 | 0.411 | — |
| P1 (No. 1) | triclinic | 0.00 | 0.5883 | 0.580 | — |
| Pm (No. 6) | monoclinic | 0.00 | 1.5874 | 1.580 | — |
| — | — | 0.00 | 1.7847 | 1.639 | — |
| P1 (No. 1) | triclinic | — | — | — | 2.93 |
| P1 (No. 1) | triclinic | — | — | — | 4.62 |
| P1 (No. 1) | triclinic | — | — | — | 5.00 |
| P1 (No. 1) | triclinic | — | — | — | 5.20 |
| P-1 (No. 2) | triclinic | — | — | — | 2.48 |
Applications
Where BrO2 is used.
Frequently Asked Questions
Common questions about BrO2, answered from cross-validated data.
What is BrO2?
BrO2 is a metallic, metastable bromine oxide that is primarily studied for its complex structural properties in fundamental chemical research.
What is BrO2 used for?
What is the band gap of BrO2?
Is BrO2 a metal, semiconductor, or insulator?
Is BrO2 thermodynamically stable?
What is the crystal structure of BrO2?
What is the density of BrO2?
How many polymorphs of BrO2 are known?
What elements does BrO2 contain?
Where does the data for BrO2 come from?
How It Compares
As a unique binary oxide, BrO2 represents a specialized case within the broader family of halogen oxides. Unlike more stable, commonly occurring oxides, its metallic character and metastable status make it a distinct subject for investigating high-energy chemical bonding and transient phases.
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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