ZnCl2
zinc chloride · butter of zinc
Zinc chloride is a stable, insulating metal halide widely used as a versatile chemical reagent and industrial flux.
About zinc chloride
Zinc chloride is a highly versatile inorganic compound that exists as a thermodynamically stable solid. Due to its wide-gap insulating nature, it exhibits unique reactivity and solubility characteristics that distinguish it from many other metal halides.
This compound is widely utilized in industrial processes ranging from chemical synthesis to metallurgical fluxing. Its stability and predictable chemical behavior make it a fundamental reagent in both laboratory research and large-scale manufacturing environments.
Key Properties
Cross-validated computational properties for zinc chloride, 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 ZnCl2. 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 ZnCl2, 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. |
|---|---|---|---|---|---|
| — | — | 4.24 | 0.0000 | -1.390 | — |
| I-42d (No. 122) | tetragonal | 4.06 | 0.0000 | -3.209 | 2.93 |
| P42/nmc (No. 137) | tetragonal | 3.76 | 0.0000 | -1.164 | — |
| Pna21 (No. 33) | orthorhombic | 4.04 | 0.0007 | -3.209 | 2.95 |
| P21/c (No. 14) | monoclinic | 4.02 | 0.0012 | -3.208 | 2.96 |
| P42/nmc (No. 137) | tetragonal | 3.88 | 0.0016 | -3.208 | 3.06 |
| I-42d (No. 122) | tetragonal | 3.94 | 0.0027 | -1.162 | — |
| — | — | 4.01 | 0.0036 | -1.387 | — |
| Pna21 (No. 33) | orthorhombic | 3.95 | 0.0061 | -1.158 | — |
| — | — | 4.16 | 0.0072 | -1.383 | — |
| — | — | 4.11 | 0.0080 | -1.382 | — |
| — | — | 4.14 | 0.0095 | -1.381 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting ZnCl2.
Applications
Where zinc chloride is used.
Frequently Asked Questions
Common questions about zinc chloride, answered from cross-validated data.
What is ZnCl2?
Zinc chloride is a stable, insulating metal halide widely used as a versatile chemical reagent and industrial flux.
What is ZnCl2 used for?
What is the band gap of ZnCl2?
Is ZnCl2 a metal, semiconductor, or insulator?
Is ZnCl2 thermodynamically stable?
How many polymorphs of ZnCl2 are known?
How is ZnCl2 synthesized?
What elements does ZnCl2 contain?
Where does the data for ZnCl2 come from?
How It Compares
As a prominent metal halide, zinc chloride serves as a benchmark for ionic-covalent bonding characteristics within its class. It is recognized for its significant structural diversity, being one of the most extensively documented compounds in its category across multiple crystallographic databases.
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)
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