PdF3
Palladium trifluoride · Palladium(III) fluoride
Palladium trifluoride is a mixed-valence inorganic compound that acts as a strong fluorinating agent. It is primarily utilized in specialized chemical synthesis and research settings where high-reactivity fluorine sources are required.
Overview
Key Properties
Cross-validated computational properties for Palladium trifluoride, 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.
1.05 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.
75
3 databases, 21 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for PdF3, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 1.05 | 0.0000 | -9.537 | 5.32 |
| R-3c (No. 167) | trigonal | 0.00 | 0.0147 | -9.522 | 5.30 |
| P321 (No. 150) | trigonal | 0.00 | 0.0633 | -9.473 | 4.79 |
| C2/c (No. 15) | monoclinic | 0.00 | 1.0990 | -8.438 | 1.90 |
| R-3c (No. 167) | Trigonal | — | — | — | 5.30 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 6.46 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.87 |
| C2/m (No. 12) | Monoclinic | — | — | — | 8.19 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.56 |
| P6/mmm (No. 191) | Hexagonal | — | — | — | 6.59 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.79 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.86 |
Uses
Applications
Where Palladium trifluoride is used.
Chemical synthesisFluorinating agentMaterials science research
Reference
Frequently Asked Questions
Common questions about Palladium trifluoride, answered from cross-validated data.
What is PdF3?
Palladium trifluoride is a mixed-valence inorganic compound that acts as a strong fluorinating agent. It is primarily utilized in specialized chemical synthesis and research settings where high-reactivity fluorine sources are required.
What is PdF3 used for?
Palladium trifluoride (PdF3) is used in chemical synthesis, fluorinating agent, and materials science research.
What is the band gap of PdF3?
Palladium trifluoride (PdF3) has a DFT-computed band gap of 1.05 eV across 75 reported structures.
Is PdF3 a metal, semiconductor, or insulator?
With a band gap up to 1.05 eV it is a semiconductor.
Is PdF3 thermodynamically stable?
Yes — Palladium trifluoride (PdF3) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of PdF3?
The lowest-energy reported polymorph of Palladium trifluoride (PdF3) is trigonal symmetry, space group R-3 (No. 148).
What is the density of PdF3?
The computed density of the ground-state structure of Palladium trifluoride (PdF3) is 5.32 g/cm³.
How many polymorphs of PdF3 are known?
75 structures of PdF3 are reported across 3 databases, spanning 21 distinct space groups.
What elements does PdF3 contain?
Palladium trifluoride (PdF3) contains F and Pd (2 elements).
Where does the data for PdF3 come from?
PdF3 data is cross-referenced from materials_project, mpaloe, jarvis.
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Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
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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