PdF4
palladium tetrafluoride
Palladium tetrafluoride is a thermodynamically stable, semiconducting fluoride compound used in specialized chemical and catalytic applications.
About palladium tetrafluoride
Palladium tetrafluoride is a semiconducting inorganic compound that represents a stable configuration within the platinum-group fluoride family. Its position on the thermodynamic convex hull highlights its structural integrity, making it a reliable subject for advanced chemical research and materials development. The compound is characterized by its distinct electronic properties, which distinguish it from metallic alloys in the same broader class. It is primarily utilized in specialized chemical synthesis and as a precursor in catalytic processes where high-fluorine-content materials are required. Its stability ensures consistent performance in demanding laboratory environments, providing a robust platform for studying palladium-based reactivity.
Key Properties
Cross-validated computational properties for palladium tetrafluoride, 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 PdF4. 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 PdF4, 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. |
|---|---|---|---|---|---|
| — | — | 0.97 | 0.0000 | -1.420 | — |
| Fdd2 (No. 43) | orthorhombic | 0.77 | 0.0000 | -1.253 | — |
| Fdd2 (No. 43) | orthorhombic | 0.62 | 0.0000 | -4.064 | 4.89 |
| Cc (No. 9) | monoclinic | 0.71 | 0.0267 | -4.037 | 4.47 |
| — | — | 0.33 | 0.0916 | -1.329 | — |
| — | — | 0.00 | 0.1093 | -1.311 | — |
| — | — | 0.00 | 0.4042 | -1.016 | — |
| Fdd2 (No. 43) | orthorhombic | — | — | — | 4.82 |
| Cc (No. 9) | monoclinic | — | — | — | 4.47 |
| P1 (No. 1) | triclinic | — | — | — | 4.76 |
| Cm (No. 8) | monoclinic | — | — | — | 4.29 |
| P-1 (No. 2) | triclinic | — | — | — | 4.28 |
Applications
Where palladium tetrafluoride is used.
Frequently Asked Questions
Common questions about palladium tetrafluoride, answered from cross-validated data.
What is PdF4?
Palladium tetrafluoride is a thermodynamically stable, semiconducting fluoride compound used in specialized chemical and catalytic applications.
What is PdF4 used for?
What is the band gap of PdF4?
Is PdF4 a metal, semiconductor, or insulator?
Is PdF4 thermodynamically stable?
What is the crystal structure of PdF4?
How many polymorphs of PdF4 are known?
What elements does PdF4 contain?
Where does the data for PdF4 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike the metallic platinum-group alloys such as BaPd or LaRh, palladium tetrafluoride exhibits semiconducting behavior, placing it in a unique functional category compared to its more conductive siblings. While compounds like GeRu and Ga2Ru are frequently studied for their metallic properties in catalysis, this fluoride variant provides a distinct electronic profile that is essential for applications requiring specific band-gap characteristics rather than purely metallic conductivity.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
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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