MnF3
Manganese trifluoride · Manganese(III) fluoride
Manganese trifluoride is a stable, semiconducting inorganic compound widely utilized as a specialized fluorinating agent in various chemical syntheses.
About Manganese trifluoride
Manganese trifluoride is a thermodynamically stable inorganic fluoride that crystallizes in a distinct, well-documented structural arrangement. As a semiconducting material, it serves as a critical chemical reagent in synthetic organic and inorganic chemistry, particularly where controlled fluorination is required.
Its stability on the convex hull underscores its reliability as a chemical precursor. With a vast number of reported structures across major databases, it remains a heavily investigated subject for researchers focused on transition metal fluorides and their electronic behaviors.
Key Properties
Cross-validated computational properties for Manganese trifluoride, 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 MnF3. 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 MnF3, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 0.49 | 0.0000 | -6.491 | 3.26 |
| — | — | 0.00 | 0.0000 | -2.743 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -2.533 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0018 | -8.859 | 3.42 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0019 | -6.489 | 3.72 |
| Pbam (No. 55) | orthorhombic | 0.33 | 0.0058 | -6.485 | 3.18 |
| R-3c (No. 167) | trigonal | 0.05 | 0.0107 | -2.523 | — |
| R-3c (No. 167) | trigonal | 0.00 | 0.0131 | -2.520 | — |
| P4/mbm (No. 127) | tetragonal | 0.00 | 0.0172 | -2.516 | — |
| P21/m (No. 11) | monoclinic | 0.29 | 0.0223 | -6.468 | 3.25 |
| R-3c (No. 167) | trigonal | 0.00 | 0.0256 | -6.465 | 3.51 |
| P4/mbm (No. 127) | tetragonal | 0.00 | 0.0268 | -6.464 | 3.40 |
Applications
Where Manganese trifluoride is used.
Frequently Asked Questions
Common questions about Manganese trifluoride, answered from cross-validated data.
What is MnF3?
Manganese trifluoride is a stable, semiconducting inorganic compound widely utilized as a specialized fluorinating agent in various chemical syntheses.
What is MnF3 used for?
What is the band gap of MnF3?
Is MnF3 a metal, semiconductor, or insulator?
Is MnF3 thermodynamically stable?
What is the crystal structure of MnF3?
What is the density of MnF3?
How many polymorphs of MnF3 are known?
What elements does MnF3 contain?
Where does the data for MnF3 come from?
How It Compares
As a standalone transition metal fluoride, manganese trifluoride occupies a unique niche in chemical synthesis, distinguished by its ability to act as a powerful yet manageable fluorinating agent compared to more aggressive elemental fluorine sources.
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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