ZrCl4
Zirconium tetrachloride · Zirconium(IV) chloride
Zirconium tetrachloride is a stable, insulating chemical compound widely used as a precursor for producing metallic zirconium and various industrial catalysts.
About Zirconium tetrachloride
Zirconium tetrachloride is a thermodynamically stable compound that functions as a wide-gap insulator. Its chemical properties make it a highly versatile reagent, frequently utilized in the synthesis of organometallic complexes and as a catalyst in various industrial organic transformations.
Beyond its role in synthesis, this compound is a foundational material for the production of metallic zirconium and various zirconium-based coatings. Its ability to remain stable under specific processing conditions allows it to serve as a reliable starting point for high-purity chemical vapor deposition and other advanced manufacturing techniques.
Key Properties
Cross-validated computational properties for Zirconium 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 ZrCl4. 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 ZrCl4, 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. |
|---|---|---|---|---|---|
| — | — | 3.66 | 0.0000 | -2.062 | — |
| P2/c (No. 13) | monoclinic | 3.61 | 0.0000 | -5.456 | 2.65 |
| P2/c (No. 13) | monoclinic | 3.50 | 0.0000 | -1.858 | — |
| — | — | 4.47 | 0.0549 | -2.007 | — |
| — | — | 4.47 | 0.0551 | -2.007 | — |
| — | — | 2.17 | 0.0758 | -1.986 | — |
| — | — | 2.81 | 0.1249 | -1.937 | — |
| — | — | 1.78 | 0.1443 | -1.917 | — |
| — | — | 2.80 | 0.1710 | -1.891 | — |
| C2 (No. 5) | monoclinic | — | — | — | 2.24 |
| Pm (No. 6) | monoclinic | — | — | — | 2.69 |
| Pca21 (No. 29) | orthorhombic | — | — | — | 2.83 |
Applications
Where Zirconium tetrachloride is used.
Frequently Asked Questions
Common questions about Zirconium tetrachloride, answered from cross-validated data.
What is ZrCl4?
Zirconium tetrachloride is a stable, insulating chemical compound widely used as a precursor for producing metallic zirconium and various industrial catalysts.
What is ZrCl4 used for?
What is the band gap of ZrCl4?
Is ZrCl4 a metal, semiconductor, or insulator?
Is ZrCl4 thermodynamically stable?
What is the crystal structure of ZrCl4?
What is the density of ZrCl4?
How many polymorphs of ZrCl4 are known?
What elements does ZrCl4 contain?
Where does the data for ZrCl4 come from?
How It Compares
As a primary zirconium halide, this compound serves as the fundamental building block for the broader family of zirconium-based chemicals. It occupies a central role in industrial chemistry, acting as the essential precursor from which many other specialized zirconium derivatives are synthesized.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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