OsOF5
Osmium oxypentafluoride is a volatile inorganic compound containing osmium in a high oxidation state. It is primarily utilized as a specialized reagent in chemical synthesis and research involving transition metal fluorides.
FOOs
Overview
Key Properties
Cross-validated computational properties for OsOF5, 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.
0.81 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.
0.000 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.
On hull (stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
9
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for OsOF5, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 0.81 | 0.0000 | -5.678 | 5.22 |
| Pnma (No. 62) | orthorhombic | 0.78 | 0.0008 | -5.677 | 5.17 |
| Pna21 (No. 33) | Orthorhombic | — | — | — | 4.50 |
| Pna21 (No. 33) | Orthorhombic | — | — | — | 4.76 |
| Pna21 (No. 33) | Orthorhombic | — | — | — | 4.56 |
| No. 0 | unknown | — | — | — | 1.30 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.42 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.67 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.48 |
Uses
Applications
Where OsOF5 is used.
Chemical synthesisFluorinating agentInorganic research
Reference
Frequently Asked Questions
Common questions about OsOF5, answered from cross-validated data.
What is OsOF5?
Osmium oxypentafluoride is a volatile inorganic compound containing osmium in a high oxidation state. It is primarily utilized as a specialized reagent in chemical synthesis and research involving transition metal fluorides.
More questions
What is OsOF5 used for?
OsOF5 is used in chemical synthesis, fluorinating agent, and inorganic research.
What is the band gap of OsOF5?
OsOF5 has a DFT-computed band gap of 0.81 eV across 9 reported structures.
Is OsOF5 a metal, semiconductor, or insulator?
With a band gap up to 0.81 eV it is a semiconductor.
Is OsOF5 thermodynamically stable?
Yes — OsOF5 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of OsOF5?
The lowest-energy reported polymorph of OsOF5 is orthorhombic symmetry, space group Pna21 (No. 33).
What is the density of OsOF5?
The computed density of the ground-state structure of OsOF5 is 5.22 g/cm³.
How many polymorphs of OsOF5 are known?
9 structures of OsOF5 are reported across 3 databases, spanning 3 distinct space groups.
What elements does OsOF5 contain?
OsOF5 contains F, O, and Os (3 elements).
Where does the data for OsOF5 come from?
OsOF5 data is cross-referenced from materials_project, mpaloe, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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