MnO2
Manganese dioxide · Pyrolusite
Manganese dioxide is a stable semiconducting transition metal oxide widely utilized as an anode material in electrochemical energy storage devices.
About Manganese dioxide
Manganese dioxide is a thermodynamically stable oxide that functions as a semiconducting material. Its robust structure and ability to facilitate electrochemical conversion reactions make it a significant candidate for advanced energy storage systems.
As a highly studied compound with extensive structural diversity, it serves as a foundational material in the development of high-capacity anodes. Its performance characteristics are driven by its electronic nature and its ability to undergo reversible phase transformations during cycling.
Key Properties
Cross-validated computational properties for Manganese dioxide, aggregated across 5 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 MnO2. 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 MnO2, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.54 | 0.0000 | -8.175 | 5.00 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0157 | -8.159 | 4.82 |
| I4/m (No. 87) | tetragonal | 1.15 | 0.0167 | -8.158 | 4.28 |
| P42/m (No. 84) | tetragonal | 1.02 | 0.0361 | -8.139 | 3.49 |
| P2/m (No. 10) | monoclinic | 0.98 | 0.0361 | -8.139 | 3.49 |
| Pnma (No. 62) | orthorhombic | 0.62 | 0.0409 | -8.134 | 4.70 |
| P63mc (No. 186) | hexagonal | 0.87 | 0.0453 | -8.130 | 4.83 |
| P42/mnm (No. 136) | tetragonal | 0.00 | 0.0464 | -8.129 | 5.20 |
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.0465 | -8.129 | 5.22 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0598 | -8.115 | 4.44 |
| R-3m (No. 166) | trigonal | 1.58 | 0.0609 | -8.114 | 4.46 |
| P-3m1 (No. 164) | trigonal | 1.52 | 0.0636 | -8.112 | 4.44 |
Applications
Where Manganese dioxide is used.
Frequently Asked Questions
Common questions about Manganese dioxide, answered from cross-validated data.
What is MnO2?
Manganese dioxide is a stable semiconducting transition metal oxide widely utilized as an anode material in electrochemical energy storage devices.
What is MnO2 used for?
What is the band gap of MnO2?
Is MnO2 a metal, semiconductor, or insulator?
Is MnO2 thermodynamically stable?
What is the crystal structure of MnO2?
What is the density of MnO2?
How many polymorphs of MnO2 are known?
What elements does MnO2 contain?
Where does the data for MnO2 come from?
How It Compares
Within the conversion oxide anodes class.
Within the class of conversion oxide anodes, manganese dioxide stands out for its exceptional structural variety compared to siblings like CuO or Fe2O3. While many transition metal oxides in this group face challenges with volume expansion, the stability of this compound on the convex hull provides a distinct advantage for long-term cycling performance in electrochemical cells.
Related Compounds
Other Conversion Oxide Anodes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
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