WCl4O
WCl4O is a semiconducting tungsten oxychloride compound characterized by its metastable nature and structural diversity.
About WCl4O
Tungsten tetrachloride oxide is a specialized inorganic compound containing tungsten, chlorine, and oxygen. As a semiconducting material, it represents a unique chemical configuration that draws interest for its potential reactivity and structural complexity in coordination chemistry. The compound is noted for being thermodynamically metastable, placing it above the ground-state hull. Its existence across multiple structural configurations highlights its role as a subject of ongoing investigation in solid-state research and synthetic chemistry.
Key Properties
Cross-validated computational properties for WCl4O, 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 WCl4O. 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 WCl4O, 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. |
|---|---|---|---|---|---|
| — | — | 2.01 | 0.0000 | -1.503 | — |
| — | — | 1.95 | 0.0327 | -1.470 | — |
| I4 (No. 79) | tetragonal | 0.50 | 0.0333 | -1.247 | — |
| — | — | 2.14 | 0.0408 | -1.462 | — |
| I4 (No. 79) | tetragonal | 2.33 | 0.5653 | -5.211 | 3.50 |
| I4 (No. 79) | tetragonal | — | — | — | 3.95 |
| I4 (No. 79) | tetragonal | — | — | — | 3.81 |
| I4 (No. 79) | tetragonal | — | — | — | 3.50 |
| I4 (No. 79) | tetragonal | — | — | — | 3.60 |
Applications
Where WCl4O is used.
Frequently Asked Questions
Common questions about WCl4O, answered from cross-validated data.
What is WCl4O?
WCl4O is a semiconducting tungsten oxychloride compound characterized by its metastable nature and structural diversity.
What is WCl4O used for?
What is the band gap of WCl4O?
Is WCl4O a metal, semiconductor, or insulator?
Is WCl4O thermodynamically stable?
What is the crystal structure of WCl4O?
How many polymorphs of WCl4O are known?
What elements does WCl4O contain?
Where does the data for WCl4O come from?
How It Compares
As a specialized tungsten-based oxychloride, this compound serves as a distinct example of high-oxidation-state transition metal halides. While it lacks direct structural analogs in this specific grouping, it functions as a critical case study for understanding the stability limits of tungsten-based chemical precursors.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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