Mn6O5F7
Mn6O5F7 is a semiconducting oxyfluoride catalyst that serves as a metastable material of interest for oxygen-evolution reactions.
About Mn6O5F7
Mn6O5F7 is a complex oxyfluoride compound that functions as a semiconducting material within the broader category of oxide oxygen-evolution catalysts. Its composition, which incorporates both oxygen and fluorine anions, suggests a distinct electronic environment that influences its catalytic potential in electrochemical processes.
As a metastable phase, this compound represents a specialized structural arrangement within the manganese-based chemical space. Its existence is supported by extensive structural data, highlighting its significance for researchers investigating non-traditional catalyst architectures for energy conversion applications.
Key Properties
Cross-validated computational properties for Mn6O5F7, 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 Mn6O5F7. 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 Mn6O5F7, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.03 | 0.0000 | -2.128 | — |
| P1 (No. 1) | triclinic | 0.02 | 0.0000 | -2.139 | — |
| Cm (No. 8) | monoclinic | 0.00 | 0.0000 | -2.134 | — |
| P1 (No. 1) | triclinic | 0.00 | 0.0000 | -2.136 | — |
| C2 (No. 5) | monoclinic | 0.00 | 0.0000 | -2.093 | — |
| P1 (No. 1) | triclinic | 0.00 | 0.0000 | -2.147 | — |
| P1 (No. 1) | triclinic | 0.00 | 0.0000 | -2.133 | — |
| P1 (No. 1) | triclinic | 0.00 | 0.0000 | -2.144 | — |
| P1 (No. 1) | triclinic | 0.00 | 0.0000 | -2.143 | — |
| P1 (No. 1) | triclinic | 0.00 | 0.0000 | -2.143 | — |
| C2 (No. 5) | monoclinic | 0.00 | 0.0000 | -2.155 | — |
| P1 (No. 1) | triclinic | 0.00 | 0.0000 | -2.149 | — |
Applications
Where Mn6O5F7 is used.
Frequently Asked Questions
Common questions about Mn6O5F7, answered from cross-validated data.
What is Mn6O5F7?
Mn6O5F7 is a semiconducting oxyfluoride catalyst that serves as a metastable material of interest for oxygen-evolution reactions.
What is Mn6O5F7 used for?
What is the band gap of Mn6O5F7?
Is Mn6O5F7 a metal, semiconductor, or insulator?
Is Mn6O5F7 thermodynamically stable?
What is the crystal structure of Mn6O5F7?
How many polymorphs of Mn6O5F7 are known?
What elements does Mn6O5F7 contain?
Where does the data for Mn6O5F7 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxide oxygen-evolution catalysts, Mn6O5F7 occupies a niche position compared to more conventional transition metal oxides like NiO or perovskites such as LaMnO3. While many of its class members, including LiMn2O4 and La2NiO4, are well-established for their stable performance in battery and catalytic systems, this oxyfluoride offers a unique structural complexity arising from its anionic composition, distinguishing it from the simpler binary and ternary oxides in the group.
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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