Mn2OF3
Mn2OF3 is a metastable semiconducting oxide catalyst used in electrochemical oxygen-evolution research.
About Mn2OF3
Mn2OF3 is a semiconducting oxide that functions within the class of oxygen-evolution catalysts. As a metastable phase, it represents a unique structural arrangement of manganese, oxygen, and fluorine that challenges conventional synthesis pathways while offering distinct electronic properties for catalytic processes. Its existence is supported by a significant body of structural data, highlighting its role as a subject of interest in materials science research. This compound is primarily investigated for its potential to facilitate electrochemical reactions, specifically those involving the evolution of oxygen. Its semiconducting nature makes it a candidate for applications where electronic conductivity must be balanced with catalytic activity, providing a specialized alternative to more common metallic or insulating oxides.
Key Properties
Cross-validated computational properties for Mn2OF3, aggregated across 2 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 Mn2OF3. 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 Mn2OF3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.11 | 0.0000 | -2.219 | — |
| P-3m1 (No. 164) | trigonal | 0.02 | 0.0000 | -2.217 | — |
| Pmc21 (No. 26) | orthorhombic | 0.00 | 0.0000 | -2.196 | — |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.0000 | -2.253 | — |
| Pmc21 (No. 26) | orthorhombic | 0.00 | 0.0000 | -2.208 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -2.209 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0000 | -2.256 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0000 | -2.252 | — |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0000 | -2.260 | — |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.0000 | -2.266 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0000 | -2.227 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -2.260 | — |
Applications
Where Mn2OF3 is used.
Frequently Asked Questions
Common questions about Mn2OF3, answered from cross-validated data.
What is Mn2OF3?
Mn2OF3 is a metastable semiconducting oxide catalyst used in electrochemical oxygen-evolution research.
What is Mn2OF3 used for?
What is the band gap of Mn2OF3?
Is Mn2OF3 a metal, semiconductor, or insulator?
Is Mn2OF3 thermodynamically stable?
What is the crystal structure of Mn2OF3?
How many polymorphs of Mn2OF3 are known?
What elements does Mn2OF3 contain?
Where does the data for Mn2OF3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the broader class of oxide oxygen-evolution catalysts, Mn2OF3 occupies a distinct niche compared to well-established materials like LiMn2O4 or LaMnO3. While many of its siblings, such as NiO or LiCoO2, are recognized for their thermodynamic stability and widespread use in established battery or catalytic systems, Mn2OF3 is characterized by its metastable nature, which often allows for unique structural configurations that are not accessible in more stable counterparts.
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)
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