WO2F
WO2F is a semiconducting tungsten oxyfluoride compound that is theoretically stable enough to be a target for laboratory synthesis.
About WO2F
WO2F is a semiconducting tungsten oxyfluoride that occupies a compelling position in inorganic materials science. Its electronic character and structural versatility make it a subject of significant interest for researchers exploring new functional compounds.
As a near-hull material, it is considered a prime candidate for experimental synthesis. The existence of multiple reported structures suggests a rich potential for structural tuning, which is essential for developing materials with tailored semiconducting behaviors.
Key Properties
Cross-validated computational properties for WO2F, 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.
Reported Structures
Lowest-energy structures reported for WO2F, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 1.65 | 0.0071 | -8.512 | 6.20 |
| C2/c (No. 15) | monoclinic | 1.64 | 0.0122 | -8.507 | 6.19 |
| P-1 (No. 2) | triclinic | 0.55 | 0.0202 | -8.499 | 6.71 |
| Cc (No. 9) | monoclinic | 0.00 | 0.0586 | -8.461 | 6.25 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.1054 | -8.414 | 6.74 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.52 |
| C2/c (No. 15) | Monoclinic | — | — | — | 6.72 |
| Cc (No. 9) | Monoclinic | — | — | — | 6.25 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.19 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 7.56 |
| Imma (No. 74) | Orthorhombic | — | — | — | 6.71 |
| P4/mmm (No. 123) | — | — | — | — | — |
Applications
Where WO2F is used.
Frequently Asked Questions
Common questions about WO2F, answered from cross-validated data.
What is WO2F?
WO2F is a semiconducting tungsten oxyfluoride compound that is theoretically stable enough to be a target for laboratory synthesis.
What is WO2F used for?
What is the band gap of WO2F?
Is WO2F a metal, semiconductor, or insulator?
Is WO2F thermodynamically stable?
What is the crystal structure of WO2F?
What is the density of WO2F?
How many polymorphs of WO2F are known?
What elements does WO2F contain?
Where does the data for WO2F come from?
How It Compares
As a unique tungsten oxyfluoride, WO2F serves as a foundational example of how combining tungsten with both oxygen and fluorine can yield stable, semiconducting phases. It represents a distinct structural entry point for exploring the broader landscape of transition metal oxyfluorides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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