VCl4
Vanadium tetrachloride · Vanadium(IV) chloride
Vanadium tetrachloride is a stable, semiconducting chemical compound frequently utilized as a reactive precursor in industrial synthesis and catalysis.
About Vanadium tetrachloride
Vanadium tetrachloride is a semiconducting inorganic compound that exists as a thermodynamically stable phase. Its structural integrity is well-documented, with extensive experimental data confirming its reliable formation and presence within materials science research.
This compound serves as a vital reagent in various synthetic pathways, particularly in the production of specialized polymers and other vanadium-based chemical species. Its ability to act as a precursor makes it an essential building block in industrial and laboratory-scale chemical manufacturing.
Key Properties
Cross-validated computational properties for Vanadium tetrachloride, 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 VCl4. 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 VCl4, 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. |
|---|---|---|---|---|---|
| P2/c (No. 13) | monoclinic | 0.00 | 0.0000 | -1.149 | — |
| — | — | 0.00 | 0.0000 | -1.415 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0000 | -4.934 | 2.09 |
| P21 (No. 4) | monoclinic | 0.41 | 0.0004 | -4.933 | 2.09 |
| — | — | 0.00 | 0.0124 | -1.402 | — |
| P2/c (No. 13) | monoclinic | 0.37 | 0.0202 | -4.914 | 1.43 |
| P2/c (No. 13) | monoclinic | 0.11 | 0.0547 | -4.879 | 2.03 |
| — | — | 0.47 | 0.0867 | -1.328 | — |
| — | — | 0.00 | 0.1044 | -1.310 | — |
| — | — | 0.00 | 0.1141 | -1.300 | — |
| P-1 (No. 2) | triclinic | — | — | — | 5.12 |
| Fmm2 (No. 42) | orthorhombic | — | — | — | 4.76 |
Applications
Where Vanadium tetrachloride is used.
Frequently Asked Questions
Common questions about Vanadium tetrachloride, answered from cross-validated data.
What is VCl4?
Vanadium tetrachloride is a stable, semiconducting chemical compound frequently utilized as a reactive precursor in industrial synthesis and catalysis.
What is VCl4 used for?
What is the band gap of VCl4?
Is VCl4 a metal, semiconductor, or insulator?
Is VCl4 thermodynamically stable?
What is the crystal structure of VCl4?
What is the density of VCl4?
How many polymorphs of VCl4 are known?
What elements does VCl4 contain?
Where does the data for VCl4 come from?
How It Compares
As a thermodynamically stable semiconducting halide, this compound represents a key reference point for vanadium-based chemistry, offering predictable reactivity and structural consistency in synthetic applications.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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