Mn4OF6
Mn4OF6 is a metastable semiconducting oxyfluoride compound studied for its potential utility in oxygen-evolution catalysis.
About Mn4OF6
Mn4OF6 is a semiconducting oxyfluoride that functions within the broader category of oxide oxygen-evolution catalysts. Its unique composition of manganese, oxygen, and fluorine creates a complex structural framework that is of significant interest for researchers investigating advanced catalytic materials. As a metastable phase, this compound represents a specialized niche in materials science. Its electronic character and chemical makeup make it a subject of study for those looking to optimize catalytic performance in electrochemical systems.
Key Properties
Cross-validated computational properties for Mn4OF6, 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 Mn4OF6. 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 Mn4OF6, 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. |
|---|---|---|---|---|---|
| — | — | 2.13 | 0.0000 | -2.876 | — |
| P63mc (No. 186) | hexagonal | 1.43 | 0.0000 | -2.169 | — |
| P42/nmc (No. 137) | tetragonal | 1.30 | 0.0000 | -2.205 | — |
| P42/nmc (No. 137) | tetragonal | 1.98 | 0.0318 | -7.591 | 4.18 |
| — | — | 2.02 | 0.0568 | -2.819 | — |
| P63mc (No. 186) | hexagonal | 1.76 | 0.0887 | -7.534 | 4.32 |
| P42/nmc (No. 137) | tetragonal | — | — | — | 4.40 |
| P42/nmc (No. 137) | tetragonal | — | — | — | 4.18 |
| P42/nmc (No. 137) | tetragonal | — | — | — | 4.46 |
Applications
Where Mn4OF6 is used.
Frequently Asked Questions
Common questions about Mn4OF6, answered from cross-validated data.
What is Mn4OF6?
Mn4OF6 is a metastable semiconducting oxyfluoride compound studied for its potential utility in oxygen-evolution catalysis.
What is Mn4OF6 used for?
What is the band gap of Mn4OF6?
Is Mn4OF6 a metal, semiconductor, or insulator?
Is Mn4OF6 thermodynamically stable?
What is the crystal structure of Mn4OF6?
How many polymorphs of Mn4OF6 are known?
What elements does Mn4OF6 contain?
Where does the data for Mn4OF6 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the highly stable and widely utilized battery cathode materials such as LiCoO2 or LiMn2O4, Mn4OF6 exists as a metastable phase, presenting different synthesis challenges and catalytic potential compared to more conventional oxides like NiO or LaMnO3.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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