ZnCl2
Zinc chloride · Butter of zinc
Zinc chloride is a white crystalline salt that is highly soluble in water and exhibits significant hygroscopic properties. It is widely utilized in industrial processes as a flux for soldering and as a chemical reagent in organic synthesis.
ClZn
Overview
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.
3.88–4.33 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
97
3 databases, 17 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| I-42d (No. 122) | tetragonal | 4.05 | 0.0000 | -8.363 | 2.93 |
| Pna21 (No. 33) | orthorhombic | 4.04 | 0.0007 | -8.362 | 2.95 |
| P21/c (No. 14) | monoclinic | 4.33 | 0.0012 | -8.362 | 2.96 |
| P42/nmc (No. 137) | tetragonal | 3.88 | 0.0016 | -8.361 | 3.06 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.96 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 5.17 |
| P2/m (No. 10) | Monoclinic | — | — | — | 3.40 |
| P2/m (No. 10) | Monoclinic | — | — | — | 3.57 |
| C2/m (No. 12) | Monoclinic | — | — | — | 1.84 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.33 |
| P2/m (No. 10) | Monoclinic | — | — | — | 3.61 |
| P1 (No. 1) | Triclinic | — | — | — | 3.89 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting ZnCl2.
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Uses
Applications
Where Zinc chloride is used.
Soldering fluxTextile processingOrganic synthesisWood preservationElectroplating
Reference
Frequently Asked Questions
Common questions about Zinc chloride, answered from cross-validated data.
What is ZnCl2?
Zinc chloride is a white crystalline salt that is highly soluble in water and exhibits significant hygroscopic properties. It is widely utilized in industrial processes as a flux for soldering and as a chemical reagent in organic synthesis.
More questions
What is ZnCl2 used for?
Zinc chloride (ZnCl2) is used in soldering flux, textile processing, organic synthesis, wood preservation, and electroplating.
What is the band gap of ZnCl2?
Zinc chloride (ZnCl2) has a DFT-computed band gap of 3.88–4.33 eV across 97 reported structures.
Is ZnCl2 a metal, semiconductor, or insulator?
With a wide band gap up to 4.33 eV it is an insulator / wide-band-gap material.
Is ZnCl2 thermodynamically stable?
Yes — Zinc chloride (ZnCl2) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of ZnCl2?
The lowest-energy reported polymorph of Zinc chloride (ZnCl2) is tetragonal symmetry, space group I-42d (No. 122).
What is the density of ZnCl2?
The computed density of the ground-state structure of Zinc chloride (ZnCl2) is 2.93 g/cm³.
How many polymorphs of ZnCl2 are known?
97 structures of ZnCl2 are reported across 3 databases, spanning 17 distinct space groups.
How is ZnCl2 synthesized?
Literature-reported routes for ZnCl2 include sol-gel (2 procedures documented).
What elements does ZnCl2 contain?
Zinc chloride (ZnCl2) contains Cl and Zn (2 elements).
Where does the data for ZnCl2 come from?
ZnCl2 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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