MnOF2
MnOF2 is a semiconducting manganese oxyfluoride compound investigated for its potential role in oxygen-evolution catalytic processes.
About MnOF2
MnOF2 is a semiconducting oxide compound studied within the broader class of oxygen-evolution catalysts. Its unique composition of manganese, oxygen, and fluorine positions it as a subject of interest for researchers investigating complex catalytic surfaces and electronic behavior in electrochemical systems.
Despite its status as a thermodynamically unstable phase located above the hull, MnOF2 remains a significant subject of structural analysis. With multiple reported structures across major databases, it serves as a critical data point for understanding the limits of stability and performance in manganese-based catalytic materials.
Key Properties
Cross-validated computational properties for MnOF2, 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 MnOF2. 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 MnOF2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.00 | 0.0000 | -1.880 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0000 | -1.899 | — |
| P21/c (No. 14) | monoclinic | 0.38 | 0.1467 | -6.637 | 2.80 |
| — | — | 0.71 | 0.2202 | -2.049 | — |
| — | — | 0.28 | 0.2466 | -2.022 | — |
| — | — | 0.00 | 0.2630 | -2.006 | — |
| — | — | 0.00 | 0.2747 | -1.994 | — |
| — | — | 0.00 | 0.2763 | -1.993 | — |
| — | — | 0.00 | 0.2789 | -1.990 | — |
| — | — | 0.00 | 0.2802 | -1.989 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.66 |
| P21/m (No. 11) | monoclinic | — | — | — | 5.54 |
Applications
Where MnOF2 is used.
Frequently Asked Questions
Common questions about MnOF2, answered from cross-validated data.
What is MnOF2?
MnOF2 is a semiconducting manganese oxyfluoride compound investigated for its potential role in oxygen-evolution catalytic processes.
What is MnOF2 used for?
What is the band gap of MnOF2?
Is MnOF2 a metal, semiconductor, or insulator?
Is MnOF2 thermodynamically stable?
What is the crystal structure of MnOF2?
How many polymorphs of MnOF2 are known?
What elements does MnOF2 contain?
Where does the data for MnOF2 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the highly stable and widely utilized LiCoO2 or LiMn2O4, which serve as foundational materials for energy storage, MnOF2 represents a more specialized and metastable entry in the oxide catalyst category. While materials like LaMnO3 are valued for their robust perovskite frameworks, MnOF2 offers a distinct structural chemistry that challenges conventional stability paradigms in the oxygen-evolution field.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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