MnP2O7
Manganese pyrophosphate · Manganese(II) pyrophosphate
MnP2O7 is a thermodynamically stable manganese-based pyrophosphate semiconductor investigated for its potential role in catalyzing oxygen-evolution reactions.
About Manganese pyrophosphate
Manganese pyrophosphate is a stable inorganic compound belonging to the class of oxide oxygen-evolution catalysts. As a semiconducting material, it exhibits robust thermodynamic stability, positioning it as a reliable candidate for structural studies and electrochemical investigations within the broader field of catalytic materials.
Its significance lies in its role as a potential catalyst for the oxygen-evolution reaction, a critical process in water splitting and energy storage technologies. The compound is frequently studied for its structural integrity and its ability to facilitate electrochemical reactions while maintaining phase stability under operational conditions.
Key Properties
Cross-validated computational properties for Manganese pyrophosphate, 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 MnP2O7. 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 MnP2O7, 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 | 1.50 | 0.0000 | -2.064 | — |
| P-1 (No. 2) | triclinic | 0.81 | 0.0000 | -7.846 | 3.24 |
| P21/c (No. 14) | monoclinic | 0.85 | 0.0008 | -7.846 | 3.31 |
| P21/c (No. 14) | monoclinic | 1.30 | 0.0023 | -7.844 | 3.34 |
| P21/c (No. 14) | monoclinic | 1.42 | 0.0055 | -7.841 | 3.26 |
| P63/m (No. 176) | hexagonal | 1.54 | 0.0066 | -7.840 | 3.12 |
| P-1 (No. 2) | triclinic | 1.61 | 0.0076 | -7.839 | 3.19 |
| P21/c (No. 14) | monoclinic | 1.23 | 0.0083 | -7.838 | 3.15 |
| P21 (No. 4) | monoclinic | 1.07 | 0.0099 | -7.836 | 3.22 |
| P63/m (No. 176) | hexagonal | 1.61 | 0.0109 | -2.053 | — |
| P21/c (No. 14) | monoclinic | 0.89 | 0.0133 | -7.833 | 3.23 |
| C2 (No. 5) | monoclinic | 1.04 | 0.0153 | -2.049 | — |
Applications
Where Manganese pyrophosphate is used.
Frequently Asked Questions
Common questions about Manganese pyrophosphate, answered from cross-validated data.
What is MnP2O7?
MnP2O7 is a thermodynamically stable manganese-based pyrophosphate semiconductor investigated for its potential role in catalyzing oxygen-evolution reactions.
What is MnP2O7 used for?
What is the band gap of MnP2O7?
Is MnP2O7 a metal, semiconductor, or insulator?
Is MnP2O7 thermodynamically stable?
What is the crystal structure of MnP2O7?
What is the density of MnP2O7?
How many polymorphs of MnP2O7 are known?
What elements does MnP2O7 contain?
Where does the data for MnP2O7 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the lithium-based transition metal oxides such as LiMn2O4 or LiCoO2, which are primarily utilized for their ion-intercalation properties in battery cathodes, MnP2O7 is characterized by its distinct pyrophosphate framework. While materials like LaMnO3 are widely recognized for their perovskite-based catalytic activity, MnP2O7 offers a different structural environment that provides unique pathways for oxygen evolution, distinguishing it from the more common perovskite and layered oxide members of the class.
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)
- 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)
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