VCl2O
VCl2O is a metastable, semiconducting inorganic compound consisting of vanadium, chlorine, and oxygen.
About VCl2O
VCl2O is a complex inorganic compound composed of vanadium, chlorine, and oxygen. As a semiconducting material, it exhibits electronic properties that make it a subject of interest for fundamental research into transition metal oxyhalides.
Due to its metastable nature, this compound represents a unique synthetic challenge. It has been documented across multiple structural databases, reflecting its role as a specialized material in the broader landscape of vanadium-based chemistry.
Key Properties
Cross-validated computational properties for VCl2O, 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 VCl2O. 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 VCl2O, 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. |
|---|---|---|---|---|---|
| — | — | 0.97 | 0.0000 | -1.826 | — |
| C2/c (No. 15) | monoclinic | 0.35 | 0.0000 | -1.705 | — |
| Immm (No. 71) | orthorhombic | 0.00 | 0.0132 | -1.692 | — |
| Immm (No. 71) | orthorhombic | 0.83 | 0.0509 | -1.654 | — |
| Imm2 (No. 44) | orthorhombic | 1.80 | 0.4053 | -5.997 | 2.65 |
| C2/c (No. 15) | monoclinic | 1.65 | 0.4055 | -5.997 | 2.69 |
| Immm (No. 71) | orthorhombic | 1.05 | 0.4180 | -5.984 | 2.73 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.22 |
| Immm (No. 71) | orthorhombic | — | — | — | 2.92 |
| Imm2 (No. 44) | orthorhombic | — | — | — | 2.71 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.87 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.69 |
Applications
Where VCl2O is used.
Frequently Asked Questions
Common questions about VCl2O, answered from cross-validated data.
What is VCl2O?
VCl2O is a metastable, semiconducting inorganic compound consisting of vanadium, chlorine, and oxygen.
What is VCl2O used for?
What is the band gap of VCl2O?
Is VCl2O a metal, semiconductor, or insulator?
Is VCl2O thermodynamically stable?
What is the crystal structure of VCl2O?
How many polymorphs of VCl2O are known?
What elements does VCl2O contain?
Where does the data for VCl2O come from?
How It Compares
As a member of the vanadium oxyhalide family, VCl2O occupies a distinct niche where structural stability is finely balanced. While it does not share its class with other commonly categorized siblings in this context, it serves as a critical data point for understanding how halogen and oxygen coordination influences the electronic behavior of vanadium centers.
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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