OF
Oxygen monofluoride is an unstable, semiconducting binary compound formed from oxygen and fluorine.
About OF
Oxygen monofluoride is a binary compound composed of oxygen and fluorine. As a semiconducting material, it represents a unique intersection of highly electronegative elements, though it is characterized by significant thermodynamic instability relative to more common oxides and fluorides.
Due to its position above the stability hull, this compound is rarely encountered in bulk form and is primarily of interest for fundamental chemical research. Its existence in multiple structural configurations highlights the complex bonding potential between these two elements under varying conditions.
Key Properties
Cross-validated computational properties for OF, aggregated across 2 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 OF. 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 OF, 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. |
|---|---|---|---|---|---|
| — | — | 2.26 | 0.0000 | -0.430 | — |
| R-3m (No. 166) | trigonal | 0.60 | 0.9129 | -2.890 | 2.05 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 1.1638 | 1.158 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 1.1963 | 1.190 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 1.3616 | 1.356 | — |
| — | — | 0.00 | 1.3726 | 0.943 | — |
| — | — | 0.00 | 1.3833 | 0.954 | — |
| P4mm (No. 99) | tetragonal | 1.22 | 1.4930 | 1.487 | — |
| — | — | 0.00 | 1.6100 | 1.180 | — |
| — | — | 0.00 | 1.6187 | 1.189 | — |
| — | — | 0.00 | 1.6933 | 1.264 | — |
| — | — | 0.00 | 1.7244 | 1.295 | — |
Applications
Where OF is used.
Frequently Asked Questions
Common questions about OF, answered from cross-validated data.
What is OF?
Oxygen monofluoride is an unstable, semiconducting binary compound formed from oxygen and fluorine.
What is OF used for?
What is the band gap of OF?
Is OF a metal, semiconductor, or insulator?
Is OF thermodynamically stable?
What is the crystal structure of OF?
What is the density of OF?
How many polymorphs of OF are known?
What elements does OF contain?
Where does the data for OF come from?
How It Compares
As a member of the oxygen-fluorine binary system, this compound occupies a distinct role compared to the more stable and ubiquitous oxides and fluorides. Unlike its more robust chemical counterparts, it serves as a challenging subject for structural studies due to its inherent instability.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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