PbCl4
lead tetrachloride · lead(IV) chloride
Lead tetrachloride is a metastable, semiconducting inorganic liquid used primarily as a specialized reagent in chemical synthesis.
About lead tetrachloride
Lead tetrachloride is a volatile, metastable inorganic compound that exists as a yellow oily liquid. It is characterized by its semiconducting electronic nature and serves as a reactive source of lead in its higher oxidation state. Due to its inherent instability, it requires careful handling and storage conditions to prevent decomposition into lead dichloride and chlorine gas.
This compound is primarily utilized in specialized chemical synthesis and research environments where a potent chlorinating agent or a source of reactive lead is required. Its structural complexity is evidenced by its appearance across multiple crystallographic databases, reflecting its significance in fundamental inorganic chemistry studies.
Key Properties
Cross-validated computational properties for lead 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 PbCl4. 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 PbCl4, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 2.10 | 0.0000 | -3.329 | 3.58 |
| — | — | 1.84 | 0.0000 | -0.892 | — |
| — | — | 0.90 | 0.0204 | -0.871 | — |
| — | — | 1.19 | 0.0259 | -0.866 | — |
| — | — | 0.90 | 0.0270 | -0.865 | — |
| — | — | 0.38 | 0.0630 | -0.829 | — |
| — | — | 0.42 | 0.1150 | -0.777 | — |
| C2/c (No. 15) | monoclinic | 1.45 | 0.1536 | -0.585 | — |
| Cm (No. 8) | monoclinic | — | — | — | 7.87 |
| P1 (No. 1) | triclinic | — | — | — | 3.83 |
| P-1 (No. 2) | triclinic | — | — | — | 6.86 |
| P2 (No. 3) | monoclinic | — | — | — | 3.55 |
Applications
Where lead tetrachloride is used.
Frequently Asked Questions
Common questions about lead tetrachloride, answered from cross-validated data.
What is PbCl4?
Lead tetrachloride is a metastable, semiconducting inorganic liquid used primarily as a specialized reagent in chemical synthesis.
What is PbCl4 used for?
What is the band gap of PbCl4?
Is PbCl4 a metal, semiconductor, or insulator?
Is PbCl4 thermodynamically stable?
What is the crystal structure of PbCl4?
What is the density of PbCl4?
How many polymorphs of PbCl4 are known?
What elements does PbCl4 contain?
Where does the data for PbCl4 come from?
How It Compares
As a unique inorganic halide, lead tetrachloride stands apart due to its distinct metastable nature and electronic profile, which distinguish it from more stable lead-based halides. It occupies a specialized niche in chemical research, serving as a key reference point for understanding the stability and reactivity of high-oxidation-state heavy metal halides.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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