PbF4
lead(IV) fluoride · lead tetrafluoride
Lead(IV) fluoride is a stable, semiconducting lead-fluorine compound primarily utilized as a specialized fluorinating agent in chemical synthesis.
About lead(IV) fluoride
Lead(IV) fluoride is a high-valent lead halide that exists as a thermodynamically stable phase on the convex hull. Its electronic character is defined by semiconducting behavior, making it a subject of interest for fundamental materials research and specialized chemical synthesis.
Due to its high reactivity, this compound serves as a powerful fluorinating agent in inorganic chemistry. Its structural diversity is highlighted by the significant number of reported configurations across major materials databases, reflecting its complex coordination chemistry.
Key Properties
Cross-validated computational properties for lead(IV) 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 PbF4. 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 PbF4, 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. |
|---|---|---|---|---|---|
| — | — | 1.96 | 0.0000 | -2.127 | — |
| I4/mmm (No. 139) | tetragonal | 1.93 | 0.0000 | -4.471 | 6.49 |
| I4/mmm (No. 139) | tetragonal | 1.85 | 0.0000 | -1.902 | — |
| — | — | 1.79 | 0.0315 | -2.095 | — |
| — | — | 1.11 | 0.1838 | -1.943 | — |
| P-1 (No. 2) | triclinic | — | — | — | 9.36 |
| P1 (No. 1) | triclinic | — | — | — | 5.80 |
| P1 (No. 1) | triclinic | — | — | — | 4.03 |
| P1 (No. 1) | triclinic | — | — | — | 4.10 |
| P-1 (No. 2) | triclinic | — | — | — | 10.90 |
| P-1 (No. 2) | triclinic | — | — | — | 8.36 |
| P-1 (No. 2) | triclinic | — | — | — | 9.30 |
Applications
Where lead(IV) fluoride is used.
Frequently Asked Questions
Common questions about lead(IV) fluoride, answered from cross-validated data.
What is PbF4?
Lead(IV) fluoride is a stable, semiconducting lead-fluorine compound primarily utilized as a specialized fluorinating agent in chemical synthesis.
What is PbF4 used for?
What is the band gap of PbF4?
Is PbF4 a metal, semiconductor, or insulator?
Is PbF4 thermodynamically stable?
What is the crystal structure of PbF4?
What is the density of PbF4?
How many polymorphs of PbF4 are known?
What elements does PbF4 contain?
Where does the data for PbF4 come from?
How It Compares
As a high-valent lead fluoride, this compound occupies a unique position in inorganic chemistry, distinct from lower-valent lead halides due to its enhanced oxidizing potential and specific structural stability.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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