WOF4
Tungsten oxytetrafluoride · Tungsten(VI) oxytetrafluoride
Tungsten oxytetrafluoride is a stable, insulating compound primarily utilized as a specialized fluorinating agent in chemical synthesis.
About Tungsten oxytetrafluoride
Tungsten oxytetrafluoride is a thermodynamically stable inorganic compound characterized by its wide-gap insulating electronic profile. Its structural integrity is well-documented across multiple databases, reflecting its significance in specialized chemical research and material processing.
As a highly reactive species, it serves as a critical reagent in various synthetic pathways. Its ability to act as a fluorinating agent makes it a valuable tool in industrial and laboratory settings where precise chemical transformations are required.
Key Properties
Cross-validated computational properties for Tungsten oxytetrafluoride, 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 WOF4. 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 WOF4, 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. |
|---|---|---|---|---|---|
| — | — | 4.51 | 0.0000 | -2.844 | — |
| I4 (No. 79) | tetragonal | 4.41 | 0.0000 | -6.943 | 5.45 |
| I4 (No. 79) | tetragonal | 4.34 | 0.0000 | -2.749 | — |
| — | — | 2.59 | 0.0298 | -2.814 | — |
| C2/m (No. 12) | monoclinic | 3.11 | 0.0327 | -6.911 | 5.56 |
| P21/c (No. 14) | monoclinic | 5.01 | 0.0408 | -6.902 | 4.52 |
| Pca21 (No. 29) | orthorhombic | 5.00 | 0.0427 | -6.901 | 4.21 |
| C2/m (No. 12) | monoclinic | 2.61 | 0.0432 | -2.705 | — |
| C2/c (No. 15) | monoclinic | 4.36 | 0.0473 | -6.896 | 4.59 |
| I-4 (No. 82) | tetragonal | 3.12 | 0.0516 | -6.892 | 4.79 |
| — | — | 4.11 | 0.0521 | -2.792 | — |
| P-1 (No. 2) | triclinic | 4.95 | 0.0535 | -6.890 | 4.36 |
Applications
Where Tungsten oxytetrafluoride is used.
Frequently Asked Questions
Common questions about Tungsten oxytetrafluoride, answered from cross-validated data.
What is WOF4?
Tungsten oxytetrafluoride is a stable, insulating compound primarily utilized as a specialized fluorinating agent in chemical synthesis.
What is WOF4 used for?
What is the band gap of WOF4?
Is WOF4 a metal, semiconductor, or insulator?
Is WOF4 thermodynamically stable?
What is the crystal structure of WOF4?
What is the density of WOF4?
How many polymorphs of WOF4 are known?
What elements does WOF4 contain?
Where does the data for WOF4 come from?
How It Compares
As a member of the tungsten oxyfluoride family, this compound is recognized for its robust thermodynamic stability compared to less resilient transition metal halides. It occupies a specialized niche in inorganic chemistry, providing a reliable platform for studying the interactions between high-oxidation-state metals and electronegative ligands.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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