CrF5
Chromium pentafluoride is a stable, semiconducting fluoride compound primarily used as a potent fluorinating agent in chemical synthesis.
About CrF5
Chromium pentafluoride is a thermodynamically stable inorganic compound that exists on the convex hull, indicating significant structural robustness. As a semiconducting material, it represents a specialized fluoride phase that has been extensively characterized across multiple structural databases. Its stability and electronic nature make it a subject of interest for researchers investigating high-oxidation-state transition metal fluorides. The material is utilized primarily as a powerful fluorinating agent in synthetic chemistry, where its ability to donate fluorine atoms facilitates the creation of complex inorganic and organic molecules. Its role is defined by its high reactivity and the precise control it offers in delicate chemical transformations.
Key Properties
Cross-validated computational properties for CrF5, aggregated across 4 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 CrF5. 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 CrF5, 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. |
|---|---|---|---|---|---|
| Pbcm (No. 57) | orthorhombic | 1.45 | 0.0000 | -5.514 | 3.08 |
| — | — | 0.00 | 0.0000 | -2.427 | — |
| C2/c (No. 15) | monoclinic | 0.00 | 0.0069 | -2.251 | — |
| — | — | 0.84 | 0.0296 | -2.397 | — |
| P21/c (No. 14) | monoclinic | 1.17 | 0.0460 | -5.467 | 2.69 |
| C2/c (No. 15) | monoclinic | 0.77 | 0.0552 | -5.458 | 2.65 |
| — | — | 0.00 | 0.0850 | -2.341 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.3027 | -5.211 | 2.38 |
| Immm (No. 71) | orthorhombic | 0.00 | 0.3066 | -5.207 | 2.56 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.3932 | -1.865 | — |
| Immm (No. 71) | orthorhombic | 0.00 | 0.4056 | -1.852 | — |
| P-1 (No. 2) | triclinic | — | — | — | 5.70 |
Applications
Where CrF5 is used.
Frequently Asked Questions
Common questions about CrF5, answered from cross-validated data.
What is CrF5?
Chromium pentafluoride is a stable, semiconducting fluoride compound primarily used as a potent fluorinating agent in chemical synthesis.
What is CrF5 used for?
What is the band gap of CrF5?
Is CrF5 a metal, semiconductor, or insulator?
Is CrF5 thermodynamically stable?
What is the crystal structure of CrF5?
What is the density of CrF5?
How many polymorphs of CrF5 are known?
What elements does CrF5 contain?
Where does the data for CrF5 come from?
How It Compares
As a distinct transition metal fluoride, this compound serves as a critical reference point for understanding the behavior of chromium in high-valence states. While it lacks direct structural siblings in this specific dataset, it is recognized for its relative stability compared to other volatile or highly reactive fluorinating agents, positioning it as a reliable tool for specialized laboratory applications.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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