MnOF
MnOF is a metastable semiconducting oxyfluoride material investigated for its potential utility as an oxygen-evolution catalyst.
About MnOF
MnOF is a semiconducting oxyfluoride that functions within the broader category of oxide oxygen-evolution catalysts. Its unique chemical composition, incorporating both oxygen and fluorine anions, provides a distinct structural framework that influences its catalytic behavior in electrochemical environments. As a metastable material, it represents a specialized phase that requires careful synthesis control. Its electronic character makes it an intriguing candidate for research into surface-active materials designed to facilitate complex redox reactions in energy conversion systems.
Key Properties
Cross-validated computational properties for MnOF, 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 MnOF. 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 MnOF, 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. |
|---|---|---|---|---|---|
| — | — | 0.55 | 0.0000 | -2.393 | — |
| Pnma (No. 62) | orthorhombic | 0.32 | 0.0000 | -2.034 | — |
| P1 (No. 1) | triclinic | 0.04 | 0.0000 | -2.108 | — |
| P41212 (No. 92) | tetragonal | 0.04 | 0.0000 | -2.113 | — |
| P1 (No. 1) | triclinic | 0.03 | 0.0000 | -2.095 | — |
| P1 (No. 1) | triclinic | 0.03 | 0.0000 | -2.078 | — |
| P21/c (No. 14) | monoclinic | 0.02 | 0.0000 | -2.043 | — |
| P21/c (No. 14) | monoclinic | 0.01 | 0.0000 | -2.086 | — |
| P1 (No. 1) | triclinic | 0.01 | 0.0000 | -2.095 | — |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0000 | -2.111 | — |
| Ama2 (No. 40) | orthorhombic | 0.00 | 0.0000 | -2.120 | — |
| P21 (No. 4) | monoclinic | 0.00 | 0.0000 | -2.114 | — |
Applications
Where MnOF is used.
Frequently Asked Questions
Common questions about MnOF, answered from cross-validated data.
What is MnOF?
MnOF is a metastable semiconducting oxyfluoride material investigated for its potential utility as an oxygen-evolution catalyst.
What is MnOF used for?
What is the band gap of MnOF?
Is MnOF a metal, semiconductor, or insulator?
Is MnOF thermodynamically stable?
What is the crystal structure of MnOF?
How many polymorphs of MnOF are known?
What elements does MnOF contain?
Where does the data for MnOF come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse landscape of oxygen-evolution catalysts, MnOF occupies a niche position compared to more conventional transition metal oxides like NiO or complex perovskites such as LaMnO3. While many of its siblings are highly stable, well-characterized oxides, MnOF stands out due to its metastable nature and the inclusion of fluorine, which alters its electronic landscape relative to standard binary or ternary oxides like LiMn2O4.
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)
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