B2O
B2O is a metallic, structurally complex boron oxide that is generally considered thermodynamically unstable.
About B2O
B2O is a boron-oxygen compound characterized by its metallic electronic nature. Despite its simple stoichiometry, it exhibits a high degree of structural complexity, as evidenced by the vast number of configurations reported across materials databases.
Because it sits above the thermodynamic hull, B2O is considered a metastable or unstable phase under ambient conditions. Its metallic character distinguishes it from typical insulating boron oxides, making it a subject of interest for researchers studying high-pressure phases and exotic bonding environments.
Key Properties
Cross-validated computational properties for B2O, 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 B2O. 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 B2O, 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. |
|---|---|---|---|---|---|
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.5961 | -0.900 | — |
| P1 (No. 1) | triclinic | 0.00 | 0.6605 | -0.836 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.8654 | -0.631 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.8986 | -0.598 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.9246 | -6.813 | 2.15 |
| — | — | 0.00 | 0.9567 | -0.584 | — |
| P1 (No. 1) | triclinic | 2.58 | 0.9737 | -0.523 | — |
| Pmm2 (No. 25) | orthorhombic | 0.00 | 1.3354 | -0.161 | — |
| — | — | 0.00 | 1.8877 | 0.347 | — |
| — | — | 0.00 | 3.0764 | 1.536 | — |
| — | — | 0.00 | 3.7361 | 2.196 | — |
| P1 (No. 1) | triclinic | — | — | — | 1.53 |
Applications
Where B2O is used.
Frequently Asked Questions
Common questions about B2O, answered from cross-validated data.
What is B2O?
B2O is a metallic, structurally complex boron oxide that is generally considered thermodynamically unstable.
What is B2O used for?
What is the band gap of B2O?
Is B2O a metal, semiconductor, or insulator?
Is B2O thermodynamically stable?
What is the crystal structure of B2O?
How many polymorphs of B2O are known?
What elements does B2O contain?
Where does the data for B2O come from?
How It Compares
As a unique boron oxide phase, B2O occupies a distinct space in materials chemistry where metallic behavior is rarely observed in simple oxides. Unlike more common, thermodynamically stable boron oxides, this compound represents a challenging, high-energy state that requires specific synthesis conditions to exist.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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