FeF3
Iron(III) fluoride · Ferric fluoride
Iron(III) fluoride is an inorganic compound that typically appears as a greenish solid. It is primarily utilized as a catalyst in chemical synthesis and as a fluorinating agent in various industrial processes.
FFe
Overview
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.
2.85–3.13 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.
128
3 databases, 22 space groups
Crystallography
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 | 3.11 | 0.0000 | -6.202 | 3.81 |
| Cmcm (No. 63) | orthorhombic | 3.01 | 0.0119 | -6.190 | 3.23 |
| 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 |
| P321 (No. 150) | trigonal | 3.05 | 0.0499 | -6.152 | 3.39 |
| R-3c (No. 167) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 5.89 |
| Fd-3m (No. 227) | — | — | — | — | — |
| P321 (No. 150) | — | — | — | — | — |
| Cm (No. 8) | Monoclinic | — | — | — | 4.71 |
| Cm (No. 8) | Monoclinic | — | — | — | 6.58 |
Uses
Applications
Where Iron(III) fluoride is used.
Chemical synthesis catalystFluorinating agentCeramics production
Reference
Frequently Asked Questions
Common questions about Iron(III) fluoride, answered from cross-validated data.
What is FeF3?
Iron(III) fluoride is an inorganic compound that typically appears as a greenish solid. It is primarily utilized as a catalyst in chemical synthesis and as a fluorinating agent in various industrial processes.
More questions
What is FeF3 used for?
Iron(III) fluoride (FeF3) is used in chemical synthesis catalyst, fluorinating agent, and ceramics production.
What is the band gap of FeF3?
Iron(III) fluoride (FeF3) has a DFT-computed band gap of 2.85–3.13 eV across 128 reported structures.
Is FeF3 a metal, semiconductor, or insulator?
With a wide band gap up to 3.13 eV it is an insulator / wide-band-gap material.
Is FeF3 thermodynamically stable?
Yes — Iron(III) fluoride (FeF3) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of FeF3?
The lowest-energy reported polymorph of Iron(III) fluoride (FeF3) is trigonal symmetry, space group R-3c (No. 167).
What is the density of FeF3?
The computed density of the ground-state structure of Iron(III) fluoride (FeF3) is 3.81 g/cm³.
How many polymorphs of FeF3 are known?
128 structures of FeF3 are reported across 3 databases, spanning 22 distinct space groups.
What elements does FeF3 contain?
Iron(III) fluoride (FeF3) contains F and Fe (2 elements).
Where does the data for FeF3 come from?
FeF3 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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