BaO2
Barium peroxide · Barium dioxide
Barium peroxide is a stable, semiconducting inorganic compound primarily used as an oxygen source in chemical synthesis and pyrotechnic applications.
About Barium peroxide
Barium peroxide is a thermodynamically stable inorganic compound that exists as a semiconducting solid. It is characterized by its ability to release oxygen under specific conditions, making it a valuable chemical reagent in various industrial processes.
Due to its high stability and unique reactivity, this compound is frequently utilized in specialized chemical synthesis and pyrotechnic applications. Its role as an oxygen source remains a primary driver for its industrial utility and ongoing research interest.
Key Properties
Cross-validated computational properties for Barium peroxide, 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 BaO2. 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 BaO2, 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. |
|---|---|---|---|---|---|
| — | — | 2.35 | 0.0000 | -2.118 | — |
| I4/mmm (No. 139) | tetragonal | 2.33 | 0.0000 | -2.086 | — |
| I4/mmm (No. 139) | tetragonal | 2.24 | 0.0000 | -6.108 | 5.53 |
| P21/c (No. 14) | monoclinic | 2.66 | 0.0442 | -2.042 | — |
| P21/c (No. 14) | monoclinic | 2.72 | 0.0699 | -6.039 | 5.21 |
| Cmmm (No. 65) | orthorhombic | 2.32 | 0.1200 | -5.988 | 5.00 |
| Cmmm (No. 65) | orthorhombic | 2.07 | 0.1306 | -1.955 | — |
| — | — | 1.99 | 0.1388 | -1.980 | — |
| Pnma (No. 62) | orthorhombic | 0.28 | 0.4184 | -5.690 | 5.28 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.4187 | -5.690 | 5.34 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.4334 | -5.675 | 4.85 |
| — | — | 0.00 | 1.2111 | -0.907 | — |
Applications
Where Barium peroxide is used.
Frequently Asked Questions
Common questions about Barium peroxide, answered from cross-validated data.
What is BaO2?
Barium peroxide is a stable, semiconducting inorganic compound primarily used as an oxygen source in chemical synthesis and pyrotechnic applications.
What is BaO2 used for?
What is the band gap of BaO2?
Is BaO2 a metal, semiconductor, or insulator?
Is BaO2 thermodynamically stable?
What is the crystal structure of BaO2?
How many polymorphs of BaO2 are known?
What elements does BaO2 contain?
Where does the data for BaO2 come from?
How It Compares
As a stable peroxide, this compound serves as a critical reference point for understanding the reactivity and structural properties of alkaline earth metal peroxides. It occupies a distinct position in the class as a primary, well-documented source of reactive oxygen species.
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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