WCl3
WCl3 is a metastable, semimetallic tungsten chloride compound.
About WCl3
WCl3 is a tungsten-based chloride characterized by its near-zero-gap electronic structure, placing it in the semimetallic regime. As a metastable compound, it represents a complex phase within transition metal halides that requires specific conditions for synthesis and preservation.
Its significance lies in its unique electronic configuration, which distinguishes it from more conventional insulating halides. The material is a subject of interest for researchers investigating the interplay between tungsten d-orbitals and chlorine coordination in low-dimensional or cluster-based architectures.
Key Properties
Cross-validated computational properties for WCl3, 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 WCl3, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 0.06 | 0.0291 | -18.324 | 4.91 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.98 |
| P1 (No. 1) | Triclinic | — | — | — | 4.65 |
| P2 (No. 3) | Monoclinic | — | — | — | 8.18 |
| Cm (No. 8) | Monoclinic | — | — | — | 6.04 |
| P2 (No. 3) | Monoclinic | — | — | — | 5.93 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.22 |
| P1 (No. 1) | Triclinic | — | — | — | 6.21 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 4.61 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.62 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.94 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.02 |
Applications
Where WCl3 is used.
Frequently Asked Questions
Common questions about WCl3, answered from cross-validated data.
What is WCl3?
WCl3 is a metastable, semimetallic tungsten chloride compound.
What is WCl3 used for?
What is the band gap of WCl3?
Is WCl3 a metal, semiconductor, or insulator?
Is WCl3 thermodynamically stable?
What is the crystal structure of WCl3?
What is the density of WCl3?
How many polymorphs of WCl3 are known?
What elements does WCl3 contain?
Where does the data for WCl3 come from?
How It Compares
As a metastable semimetallic halide, WCl3 occupies a specialized niche in inorganic chemistry, serving as a distinct example of how tungsten-chlorine bonding can deviate from the typical insulating behavior found in many other binary metal halides.
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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