CoF3
cobalt trifluoride · cobalt(III) fluoride
Cobalt trifluoride is a stable, semiconducting inorganic compound widely utilized as a potent fluorinating agent in industrial chemical synthesis.
About cobalt trifluoride
Cobalt trifluoride is a robust inorganic compound that exists as a thermodynamically stable phase on the convex hull. Its electronic character is defined as semiconducting, making it a distinct material within the broader landscape of metal fluorides. The compound is extensively documented in structural databases, reflecting its significance in solid-state chemistry.
Due to its high reactivity, this material serves as a critical reagent in industrial chemical processes. It is particularly valued for its ability to facilitate selective fluorination, which is essential for the production of various fluorinated organic compounds used in modern technology and pharmaceuticals.
Key Properties
Cross-validated computational properties for cobalt trifluoride, aggregated across 5 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 CoF3. 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 CoF3, 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. |
|---|---|---|---|---|---|
| I4/mcm (No. 140) | tetragonal | 2.05 | 0.0000 | -5.370 | 3.40 |
| — | — | 0.00 | 0.0000 | -2.006 | — |
| R-3c (No. 167) | trigonal | 0.00 | 0.0000 | -1.835 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0046 | -5.365 | 3.67 |
| P4/mbm (No. 127) | tetragonal | 0.00 | 0.0108 | -5.359 | 3.48 |
| R-3c (No. 167) | trigonal | 0.00 | 0.0138 | -1.821 | — |
| C2/m (No. 12) | monoclinic | 1.79 | 0.0144 | -5.355 | 3.37 |
| — | — | 0.00 | 0.0196 | -1.986 | — |
| R-3c (No. 167) | trigonal | 0.00 | 0.0207 | -1.814 | — |
| — | — | 0.00 | 0.0234 | -1.982 | — |
| C2 (No. 5) | monoclinic | 0.76 | 0.0358 | -7.712 | 3.91 |
| Cmmm (No. 65) | orthorhombic | 1.02 | 0.0367 | -5.333 | 3.38 |
Applications
Where cobalt trifluoride is used.
Frequently Asked Questions
Common questions about cobalt trifluoride, answered from cross-validated data.
What is CoF3?
Cobalt trifluoride is a stable, semiconducting inorganic compound widely utilized as a potent fluorinating agent in industrial chemical synthesis.
What is CoF3 used for?
What is the band gap of CoF3?
Is CoF3 a metal, semiconductor, or insulator?
Is CoF3 thermodynamically stable?
What is the crystal structure of CoF3?
How many polymorphs of CoF3 are known?
What elements does CoF3 contain?
Where does the data for CoF3 come from?
How It Compares
As a highly stable and well-characterized fluoride, this compound occupies a central role in the study of transition metal halides. It serves as a benchmark for understanding the structural and chemical behavior of trivalent cobalt systems, providing a foundational reference point for researchers exploring the properties of related metal-fluorine 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)
- 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)
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