BrClO
BrClO is a metastable, semiconducting inorganic compound composed of bromine, chlorine, and oxygen.
About BrClO
BrClO is a rare bromine chlorine oxide that exhibits semiconducting electronic properties. As a metastable compound, it represents a complex arrangement of halogen and oxygen atoms that requires specific conditions for synthesis and characterization.
Its existence is documented across multiple structural databases, highlighting its significance in fundamental chemical research. While it remains a niche material, its unique composition makes it an intriguing subject for studies involving halogen-based inorganic chemistry.
Key Properties
Cross-validated computational properties for BrClO, 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.
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 BrClO. 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 BrClO, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 1.16 | 0.1882 | 0.161 | — |
| R-3 (No. 148) | trigonal | 1.17 | 0.2651 | -2.870 | 2.89 |
| P4mm (No. 99) | tetragonal | 0.00 | 0.2943 | 0.267 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 1.0293 | 1.002 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.36 |
| P1 (No. 1) | triclinic | — | — | — | 2.71 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.34 |
Frequently Asked Questions
Common questions about BrClO, answered from cross-validated data.
What is BrClO?
BrClO is a metastable, semiconducting inorganic compound composed of bromine, chlorine, and oxygen.
What is the band gap of BrClO?
Is BrClO a metal, semiconductor, or insulator?
Is BrClO thermodynamically stable?
What is the crystal structure of BrClO?
How many polymorphs of BrClO are known?
What elements does BrClO contain?
Where does the data for BrClO come from?
How It Compares
As a unique halogen oxide, BrClO occupies a specialized niche in inorganic chemistry. Without direct structural siblings in this specific class, it stands as a distinct example of how bromine and chlorine can coordinate with oxygen to form metastable, semiconducting frameworks.
Data sources & attribution
- 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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