ZnSnF6
ZnSnF6 is a stable, wide-gap insulating fluoride compound characterized by its robust structural configuration.
About ZnSnF6
ZnSnF6 is a distinct inorganic fluoride compound characterized by its insulating electronic nature. As a thermodynamically stable material residing on the convex hull, it represents a robust structural configuration within its chemical system.
Its structural diversity is evidenced by multiple reported entries across major materials databases. This stability and electronic profile make it a subject of interest for researchers investigating specialized fluoride-based frameworks and insulating solid-state materials.
Key Properties
Cross-validated computational properties for ZnSnF6, 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 ZnSnF6. 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 ZnSnF6, 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. |
|---|---|---|---|---|---|
| — | — | 3.88 | 0.0000 | -2.698 | — |
| R-3 (No. 148) | trigonal | 3.77 | 0.0000 | -2.514 | — |
| R-3 (No. 148) | trigonal | 3.72 | 0.0000 | -4.843 | 4.70 |
| — | — | 3.72 | 0.0144 | -2.684 | — |
| — | — | 3.90 | 0.0173 | -2.681 | — |
| R-3 (No. 148) | trigonal | — | — | — | 4.57 |
| R-3 (No. 148) | trigonal | — | — | — | 4.46 |
| R-3 (No. 148) | trigonal | — | — | — | 4.28 |
| R-3 (No. 148) | trigonal | — | — | — | 4.59 |
Applications
Where ZnSnF6 is used.
Frequently Asked Questions
Common questions about ZnSnF6, answered from cross-validated data.
What is ZnSnF6?
ZnSnF6 is a stable, wide-gap insulating fluoride compound characterized by its robust structural configuration.
What is ZnSnF6 used for?
What is the band gap of ZnSnF6?
Is ZnSnF6 a metal, semiconductor, or insulator?
Is ZnSnF6 thermodynamically stable?
What is the crystal structure of ZnSnF6?
How many polymorphs of ZnSnF6 are known?
What elements does ZnSnF6 contain?
Where does the data for ZnSnF6 come from?
How It Compares
As a unique fluoride compound, ZnSnF6 serves as a primary reference point for studying the interplay between zinc and tin in a fluorine-coordinated environment. Without direct structural siblings in this specific class, it stands as a foundational example of a stable, wide-gap fluoride insulator that provides critical insights into the bonding and stability trends of ternary metal fluorides.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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