Mn3OF5
Mn3OF5 is a metastable semiconducting oxyfluoride material investigated for its potential utility in electrochemical oxygen-evolution catalysis.
About Mn3OF5
Mn3OF5 is a unique semiconducting oxyfluoride that occupies a specialized niche within the broader family of oxide-based oxygen-evolution catalysts. Its structural complexity and metastable nature make it a subject of significant interest for researchers investigating non-traditional catalytic pathways in electrochemical systems. By incorporating fluorine into the manganese oxide framework, this compound offers distinct electronic properties that differentiate it from standard binary oxides. Its presence in numerous structural databases underscores its importance as a model system for understanding phase stability and catalytic performance in complex inorganic materials.
Key Properties
Cross-validated computational properties for Mn3OF5, 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 Mn3OF5. 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 Mn3OF5, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.04 | 0.0000 | -2.290 | — |
| Pmn21 (No. 31) | orthorhombic | 0.00 | 0.0000 | -2.296 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0000 | -2.305 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0000 | -2.293 | — |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0000 | -2.296 | — |
| P21 (No. 4) | monoclinic | 0.00 | 0.0000 | -2.288 | — |
| Pmn21 (No. 31) | orthorhombic | 0.00 | 0.0000 | -2.295 | — |
| Cm (No. 8) | monoclinic | 0.00 | 0.0000 | -2.308 | — |
| P1 (No. 1) | triclinic | 0.00 | 0.0000 | -2.308 | — |
| Pmn21 (No. 31) | orthorhombic | 0.00 | 0.0000 | -2.307 | — |
| P1 (No. 1) | triclinic | 0.00 | 0.0000 | -2.297 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0000 | -2.294 | — |
Applications
Where Mn3OF5 is used.
Frequently Asked Questions
Common questions about Mn3OF5, answered from cross-validated data.
What is Mn3OF5?
Mn3OF5 is a metastable semiconducting oxyfluoride material investigated for its potential utility in electrochemical oxygen-evolution catalysis.
What is Mn3OF5 used for?
What is the band gap of Mn3OF5?
Is Mn3OF5 a metal, semiconductor, or insulator?
Is Mn3OF5 thermodynamically stable?
What is the crystal structure of Mn3OF5?
How many polymorphs of Mn3OF5 are known?
What elements does Mn3OF5 contain?
Where does the data for Mn3OF5 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
While traditional catalysts like NiO and LaMnO3 are well-established, highly stable oxides, Mn3OF5 represents a more exotic, metastable alternative that challenges conventional design paradigms. Unlike the layered lithium-based intercalation materials such as LiCoO2 or LiNiO2, this compound utilizes an oxyfluoride lattice to potentially tune the electronic environment for catalytic activity, positioning it as a distinct, experimental counterpart to the more common perovskite-structured oxides like LaNiO3.
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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