BrO4
This compound is a bromine oxide species that exists as a radical or transient intermediate. It is primarily studied in the context of atmospheric chemistry and high-energy chemical reactions.
BrO
Overview
Key Properties
Cross-validated computational properties for BrO4, aggregated across 3 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.
0.15–0.78 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.
0.198 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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
39
3 databases, 9 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for BrO4, 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. |
|---|---|---|---|---|---|
| P21 (No. 4) | monoclinic | 0.78 | 0.1976 | -4.188 | 2.73 |
| P21 (No. 4) | monoclinic | 0.15 | 0.3675 | -4.018 | 1.91 |
| P1 (No. 1) | Triclinic | — | — | — | 3.94 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.50 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.18 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.08 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.03 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.19 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.96 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.69 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.41 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.47 |
Uses
Applications
Where BrO4 is used.
Atmospheric researchChemical kinetics studies
Reference
Frequently Asked Questions
Common questions about BrO4, answered from cross-validated data.
What is BrO4?
This compound is a bromine oxide species that exists as a radical or transient intermediate. It is primarily studied in the context of atmospheric chemistry and high-energy chemical reactions.
More questions
What is BrO4 used for?
BrO4 is used in atmospheric research and chemical kinetics studies.
What is the band gap of BrO4?
BrO4 has a DFT-computed band gap of 0.15–0.78 eV across 39 reported structures.
Is BrO4 a metal, semiconductor, or insulator?
With a band gap up to 0.78 eV it is a semiconductor.
Is BrO4 thermodynamically stable?
BrO4 has a lowest energy above hull of 0.198 eV/atom (above hull).
What is the crystal structure of BrO4?
The lowest-energy reported polymorph of BrO4 is monoclinic symmetry, space group P21 (No. 4).
What is the density of BrO4?
The computed density of the ground-state structure of BrO4 is 2.73 g/cm³.
How many polymorphs of BrO4 are known?
39 structures of BrO4 are reported across 3 databases, spanning 9 distinct space groups.
What elements does BrO4 contain?
BrO4 contains Br and O (2 elements).
Where does the data for BrO4 come from?
BrO4 data is cross-referenced from materials_project, mpaloe, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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