VCl3O
Vanadyl trichloride · Vanadium oxytrichloride
Vanadyl trichloride is a reactive, semiconducting vanadium oxyhalide used primarily as a precursor in industrial chemical synthesis.
About Vanadyl trichloride
Vanadyl trichloride is a reactive inorganic compound characterized by its semiconducting electronic nature. As a metastable species, it serves as a critical intermediate in chemical synthesis, particularly in the production of specialized catalysts and polymers.
Its unique chemical structure allows it to participate in various oxidation and chlorination reactions. Due to its reactivity and electronic configuration, it remains a subject of interest in materials science for developing high-performance chemical precursors.
Key Properties
Cross-validated computational properties for Vanadyl trichloride, 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 VCl3O. 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 VCl3O, 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. |
|---|---|---|---|---|---|
| — | — | 2.71 | 0.0000 | -1.544 | — |
| Pnma (No. 62) | orthorhombic | 2.41 | 0.0000 | -1.481 | — |
| — | — | 2.84 | 0.0030 | -1.541 | — |
| Pnma (No. 62) | orthorhombic | 2.42 | 0.0143 | -1.466 | — |
| — | — | 1.99 | 0.0239 | -1.521 | — |
| — | — | 2.32 | 0.0486 | -1.496 | — |
| Pnma (No. 62) | orthorhombic | 2.90 | 0.4498 | -5.168 | 2.14 |
| Pnma (No. 62) | orthorhombic | — | — | — | 1.92 |
| Pnma (No. 62) | orthorhombic | — | — | — | 1.81 |
| Pnma (No. 62) | orthorhombic | — | — | — | 1.84 |
Applications
Where Vanadyl trichloride is used.
Frequently Asked Questions
Common questions about Vanadyl trichloride, answered from cross-validated data.
What is VCl3O?
Vanadyl trichloride is a reactive, semiconducting vanadium oxyhalide used primarily as a precursor in industrial chemical synthesis.
What is VCl3O used for?
What is the band gap of VCl3O?
Is VCl3O a metal, semiconductor, or insulator?
Is VCl3O thermodynamically stable?
What is the crystal structure of VCl3O?
How many polymorphs of VCl3O are known?
What elements does VCl3O contain?
Where does the data for VCl3O come from?
How It Compares
As a distinct vanadium-based oxyhalide, this compound occupies a specialized niche in inorganic chemistry. While it lacks direct structural siblings in this specific classification, it is recognized for its high reactivity compared to more stable, fully oxidized vanadium oxides, making it a preferred reagent for targeted synthetic applications.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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