Mn2O3
bixbyite · manganese(III) oxide, manganese sesquioxide
Mn2O3 is a stable, semiconducting manganese oxide used primarily as a high-capacity anode material in electrochemical energy storage devices.
About bixbyite
Mn2O3 is a thermodynamically stable semiconducting oxide that serves as a prominent member of the conversion oxide anode class. Its structural versatility is highlighted by a vast array of reported experimental configurations, making it a subject of significant interest for materials scientists investigating electrochemical reaction mechanisms.
As a conversion material, it plays a vital role in next-generation battery research where it facilitates high-capacity energy storage through reversible redox processes. Its electronic character and stable phase behavior under standard conditions position it as a key candidate for optimizing anode performance in lithium-ion and beyond-lithium systems.
Key Properties
Cross-validated computational properties for bixbyite, 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 Mn2O3. 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 Mn2O3, 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. |
|---|---|---|---|---|---|
| Pbca (No. 61) | orthorhombic | 0.07 | 0.0000 | -8.648 | 4.72 |
| Pbca (No. 61) | orthorhombic | 0.00 | 0.0002 | -8.647 | 4.72 |
| Ia-3 (No. 206) | cubic | 0.00 | 0.0068 | -8.641 | 5.02 |
| C2/c (No. 15) | monoclinic | 0.35 | 0.0503 | -8.597 | 4.82 |
| C2/c (No. 15) | monoclinic | 0.00 | 0.0586 | -8.589 | 4.84 |
| R-3c (No. 167) | trigonal | 0.00 | 0.0643 | -8.583 | 4.87 |
| R-3 (No. 148) | trigonal | 0.22 | 0.0764 | -8.571 | 5.00 |
| P-1 (No. 2) | triclinic | 0.13 | 0.0769 | -8.571 | 4.98 |
| P41212 (No. 92) | tetragonal | 0.00 | 0.0789 | -8.569 | 4.44 |
| Pna21 (No. 33) | orthorhombic | 0.00 | 0.0882 | -8.559 | 4.66 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.2273 | -8.420 | 4.38 |
| I213 (No. 199) | cubic | 0.00 | 0.4217 | -8.226 | 2.70 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Mn2O3.
Applications
Where bixbyite is used.
Frequently Asked Questions
Common questions about bixbyite, answered from cross-validated data.
What is Mn2O3?
Mn2O3 is a stable, semiconducting manganese oxide used primarily as a high-capacity anode material in electrochemical energy storage devices.
What is Mn2O3 used for?
What is the band gap of Mn2O3?
Is Mn2O3 a metal, semiconductor, or insulator?
Is Mn2O3 thermodynamically stable?
What is the crystal structure of Mn2O3?
What is the density of Mn2O3?
How many polymorphs of Mn2O3 are known?
How is Mn2O3 synthesized?
What elements does Mn2O3 contain?
Where does the data for Mn2O3 come from?
How It Compares
Within the conversion oxide anodes class.
Within the family of conversion oxide anodes, Mn2O3 distinguishes itself through its specific oxidation state and structural stability compared to other manganese-based counterparts like MnO2. While it shares the conversion reaction mechanism with transition metal oxides such as Fe2O3 and Co3O4, its unique crystal lattice provides a different pathway for ion diffusion and structural evolution during cycling.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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