ZnF2
Zinc fluoride · Zinc difluoride
Zinc fluoride is a stable, insulating inorganic compound used primarily in chemical manufacturing and surface treatment applications.
About Zinc fluoride
Zinc fluoride is a binary inorganic compound that exists as a thermodynamically stable solid. Its electronic character is defined by a wide band gap, classifying it as an effective electrical insulator. This stability makes it a reliable material for various chemical and industrial processes.
Because of its chemical properties, this compound serves as a critical reagent in organic synthesis and a protective agent in materials science. It is frequently utilized in applications requiring a stable source of zinc and fluoride ions, particularly where electrical conductivity must be avoided.
Key Properties
Cross-validated computational properties for Zinc fluoride, 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 ZnF2. 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 ZnF2, 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. |
|---|---|---|---|---|---|
| P42/mnm (No. 136) | tetragonal | 3.63 | 0.0000 | -2.441 | — |
| — | — | 3.62 | 0.0000 | -2.576 | — |
| P42/mnm (No. 136) | tetragonal | 3.48 | 0.0000 | -4.297 | 4.95 |
| Pbcn (No. 60) | orthorhombic | 3.77 | 0.0014 | -2.440 | — |
| Pbcn (No. 60) | orthorhombic | 3.56 | 0.0024 | -4.295 | 5.04 |
| — | — | 3.67 | 0.0084 | -2.567 | — |
| — | — | 3.90 | 0.0140 | -2.562 | — |
| — | — | 3.76 | 0.0152 | -2.560 | — |
| — | — | 3.66 | 0.0200 | -2.556 | — |
| — | — | 3.71 | 0.0251 | -2.550 | — |
| — | — | 3.66 | 0.0479 | -2.528 | — |
| — | — | 3.68 | 0.0568 | -2.519 | — |
Applications
Where Zinc fluoride is used.
Frequently Asked Questions
Common questions about Zinc fluoride, answered from cross-validated data.
What is ZnF2?
Zinc fluoride is a stable, insulating inorganic compound used primarily in chemical manufacturing and surface treatment applications.
What is ZnF2 used for?
What is the band gap of ZnF2?
Is ZnF2 a metal, semiconductor, or insulator?
Is ZnF2 thermodynamically stable?
What is the crystal structure of ZnF2?
How many polymorphs of ZnF2 are known?
What elements does ZnF2 contain?
Where does the data for ZnF2 come from?
How It Compares
As a stable binary fluoride, this compound serves as a fundamental example of zinc-based ionic materials. It occupies a distinct role in materials science by providing a chemically robust, insulating framework that is well-understood and widely documented in structural databases.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
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