WCl6
Tungsten hexachloride · Tungsten(VI) chloride
Tungsten hexachloride is a stable, semiconducting inorganic compound primarily utilized as a chemical precursor in synthesis and catalysis.
About Tungsten hexachloride
Tungsten hexachloride is a binary metal halide characterized by its semiconducting electronic nature. As a thermodynamically stable compound residing on the convex hull, it serves as a robust building block in inorganic chemistry and organometallic synthesis.
Its utility stems from the reactivity of the tungsten-chlorine bonds, making it a vital starting material for the preparation of various tungsten-based complexes. It is frequently employed in catalytic processes and as a precursor for depositing thin films in advanced material engineering.
Key Properties
Cross-validated computational properties for Tungsten hexachloride, 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 WCl6. 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 WCl6, 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. |
|---|---|---|---|---|---|
| — | — | 1.80 | 0.0000 | -1.151 | — |
| R-3 (No. 148) | trigonal | 1.79 | 0.0000 | -4.815 | 3.45 |
| P-3m1 (No. 164) | trigonal | 1.39 | 0.0000 | -0.948 | — |
| P-3m1 (No. 164) | trigonal | 1.75 | 0.0004 | -4.815 | 3.40 |
| — | — | 1.99 | 0.0029 | -1.148 | — |
| — | — | 1.80 | 0.0033 | -1.148 | — |
| R-3 (No. 148) | trigonal | 0.48 | 0.0590 | -0.889 | — |
| R-3 (No. 148) | trigonal | — | — | — | 3.69 |
| R-3 (No. 148) | trigonal | — | — | — | 2.88 |
| R-3 (No. 148) | trigonal | — | — | — | 2.93 |
| R-3 (No. 148) | trigonal | — | — | — | 3.01 |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.00 |
Applications
Where Tungsten hexachloride is used.
Frequently Asked Questions
Common questions about Tungsten hexachloride, answered from cross-validated data.
What is WCl6?
Tungsten hexachloride is a stable, semiconducting inorganic compound primarily utilized as a chemical precursor in synthesis and catalysis.
What is WCl6 used for?
What is the band gap of WCl6?
Is WCl6 a metal, semiconductor, or insulator?
Is WCl6 thermodynamically stable?
What is the crystal structure of WCl6?
What is the density of WCl6?
How many polymorphs of WCl6 are known?
What elements does WCl6 contain?
Where does the data for WCl6 come from?
How It Compares
As a prominent member of the tungsten halide family, this compound is distinguished by its high degree of thermodynamic stability, which facilitates its reliable use in complex chemical reactions compared to less stable halide counterparts.
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)
- 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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