FeF3
Iron(III) fluoride · Ferric fluoride
Iron(III) fluoride is a stable, insulating inorganic compound widely used as a chemical reagent and catalyst precursor.
About Iron(III) fluoride
Iron(III) fluoride is a robust inorganic compound characterized by its insulating electronic nature. As a thermodynamically stable material residing on the convex hull, it demonstrates high structural integrity and is well-represented in materials databases with numerous documented configurations. Its stability makes it a reliable subject for fundamental studies in solid-state chemistry and materials science. Beyond its theoretical significance, the compound serves as a critical precursor in various chemical syntheses. Its ability to act as a fluorinating agent or a catalyst component highlights its utility in industrial and laboratory settings where precise chemical reactivity is required.
Key Properties
Cross-validated computational properties for Iron(III) 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 FeF3. 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 FeF3, 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-3c (No. 167) | trigonal | 2.39 | 0.0000 | -6.202 | 3.81 |
| R-3c (No. 167) | trigonal | 0.23 | 0.0000 | -2.204 | — |
| R-3c (No. 167) | trigonal | 0.22 | 0.0000 | -2.204 | — |
| — | — | 0.00 | 0.0003 | -2.402 | — |
| R-3c (No. 167) | trigonal | 0.22 | 0.0015 | -2.202 | — |
| — | — | 0.00 | 0.0087 | -2.394 | — |
| — | — | 0.40 | 0.0101 | -2.393 | — |
| Cmcm (No. 63) | orthorhombic | 3.01 | 0.0119 | -6.190 | 3.23 |
| — | — | 0.42 | 0.0177 | -2.385 | — |
| C2/c (No. 15) | monoclinic | 3.00 | 0.0198 | -6.182 | 3.43 |
| Fd-3m (No. 227) | cubic | 3.13 | 0.0205 | -6.181 | 2.71 |
| Pm-3m (No. 221) | cubic | 2.85 | 0.0210 | -6.181 | 3.26 |
Applications
Where Iron(III) fluoride is used.
Patent Landscape
1 patent reference FeF3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 4938945 | High purity anhydrous FeF.sub.3 and process for its manufacture | — | — |
Frequently Asked Questions
Common questions about Iron(III) fluoride, answered from cross-validated data.
What is FeF3?
Iron(III) fluoride is a stable, insulating inorganic compound widely used as a chemical reagent and catalyst precursor.
What is FeF3 used for?
What is the band gap of FeF3?
Is FeF3 a metal, semiconductor, or insulator?
Is FeF3 thermodynamically stable?
What is the crystal structure of FeF3?
What is the density of FeF3?
How many polymorphs of FeF3 are known?
What elements does FeF3 contain?
Where does the data for FeF3 come from?
How It Compares
As a distinct inorganic fluoride, iron(III) fluoride represents a foundational example of stable transition metal halides. It serves as a benchmark for understanding the structural and electronic behavior of trivalent iron-fluorine systems, providing essential insights into the stability trends of metal-fluoride frameworks.
Data sources & attribution
- 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)
- 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)
Analyze FeF3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →