BaO2
Barium peroxide · Barium dioxide
Barium peroxide is an inorganic compound that acts as a strong oxidizing agent. It is primarily utilized in pyrotechnics and as a source of hydrogen peroxide in laboratory settings.
BaO
Overview
Key Properties
Cross-validated computational properties for Barium peroxide, 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.
0.27–2.69 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
88
4 databases, 17 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 2.24 | 0.0000 | -6.108 | 5.53 |
| P21/c (No. 14) | monoclinic | 2.69 | 0.0699 | -6.039 | 5.21 |
| Cmmm (No. 65) | orthorhombic | 2.11 | 0.1200 | -5.988 | 5.00 |
| Pnma (No. 62) | orthorhombic | 0.27 | 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 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.08 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.02 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.34 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 5.00 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 5.30 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 5.19 |
Uses
Applications
Where Barium peroxide is used.
PyrotechnicsBleaching agentLaboratory reagentProduction of hydrogen peroxide
Reference
Frequently Asked Questions
Common questions about Barium peroxide, answered from cross-validated data.
What is BaO2?
Barium peroxide is an inorganic compound that acts as a strong oxidizing agent. It is primarily utilized in pyrotechnics and as a source of hydrogen peroxide in laboratory settings.
More questions
What is BaO2 used for?
Barium peroxide (BaO2) is used in pyrotechnics, bleaching agent, laboratory reagent, and production of hydrogen peroxide.
What is the band gap of BaO2?
Barium peroxide (BaO2) has a DFT-computed band gap of 0.27–2.69 eV across 88 reported structures.
Is BaO2 a metal, semiconductor, or insulator?
With a band gap up to 2.69 eV it is a semiconductor.
Is BaO2 thermodynamically stable?
Yes — Barium peroxide (BaO2) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of BaO2?
The lowest-energy reported polymorph of Barium peroxide (BaO2) is tetragonal symmetry, space group I4/mmm (No. 139).
What is the density of BaO2?
The computed density of the ground-state structure of Barium peroxide (BaO2) is 5.53 g/cm³.
How many polymorphs of BaO2 are known?
88 structures of BaO2 are reported across 4 databases, spanning 17 distinct space groups.
What elements does BaO2 contain?
Barium peroxide (BaO2) contains Ba and O (2 elements).
Where does the data for BaO2 come from?
BaO2 data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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