OsO2F3
OsO2F3 is a semiconducting osmium oxyfluoride compound that is considered a viable candidate for laboratory synthesis.
About OsO2F3
OsO2F3 is a semiconducting inorganic compound composed of osmium, oxygen, and fluorine. Its electronic structure suggests potential utility in specialized electronic or catalytic applications where specific semiconductor properties are required.
The material is characterized as near-hull stable, indicating that it is a viable target for experimental synthesis. With multiple reported structures across major databases, it remains a subject of interest for researchers investigating the complex chemistry of transition metal oxyfluorides.
Key Properties
Cross-validated computational properties for OsO2F3, 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 OsO2F3. 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 OsO2F3, 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/c (No. 14) | monoclinic | 0.59 | 0.0000 | -1.470 | — |
| — | — | 0.93 | 0.0045 | -1.671 | — |
| Pc (No. 7) | monoclinic | 0.64 | 0.0151 | -1.455 | — |
| — | — | 2.78 | 0.0174 | -1.658 | — |
| P21/c (No. 14) | monoclinic | 0.57 | 0.0189 | -6.311 | 4.93 |
| Pc (No. 7) | monoclinic | 0.57 | 0.0209 | -6.309 | 5.01 |
| Pc (No. 7) | monoclinic | — | — | — | 5.72 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.69 |
| Pc (No. 7) | monoclinic | — | — | — | 5.01 |
| Pc (No. 7) | monoclinic | — | — | — | 5.07 |
| Pc (No. 7) | monoclinic | — | — | — | 5.32 |
Applications
Where OsO2F3 is used.
Frequently Asked Questions
Common questions about OsO2F3, answered from cross-validated data.
What is OsO2F3?
OsO2F3 is a semiconducting osmium oxyfluoride compound that is considered a viable candidate for laboratory synthesis.
What is OsO2F3 used for?
What is the band gap of OsO2F3?
Is OsO2F3 a metal, semiconductor, or insulator?
Is OsO2F3 thermodynamically stable?
What is the crystal structure of OsO2F3?
How many polymorphs of OsO2F3 are known?
What elements does OsO2F3 contain?
Where does the data for OsO2F3 come from?
How It Compares
As a unique inorganic oxyfluoride, OsO2F3 represents a distinct point in the chemical space of osmium compounds. Without direct structural analogs in this specific class, it serves as a critical reference point for understanding how the interplay of oxygen and fluorine ligands influences the electronic behavior of heavy transition metals.
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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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