Ba3MnO5
Ba3MnO5 is a metastable semiconducting oxide material primarily explored for its potential role as a catalyst in oxygen-evolution electrochemical reactions.
About Ba3MnO5
Ba3MnO5 is a complex ternary oxide characterized by its semiconducting electronic nature. As a member of the oxygen-evolution catalyst class, it holds potential for facilitating critical electrochemical reactions required for sustainable energy conversion technologies. Its metastable state makes it a fascinating subject for solid-state chemistry research, as it requires precise synthesis conditions to stabilize its specific crystalline arrangement. The material is primarily studied for its ability to participate in catalytic processes where oxygen gas is generated at the anode. By leveraging the interplay between barium and manganese ions, researchers aim to tune its surface reactivity to improve performance in water-splitting systems.
Key Properties
Cross-validated computational properties for Ba3MnO5, 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.
Reported Structures
Lowest-energy structures reported for Ba3MnO5, 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. |
|---|---|---|---|---|---|
| I4/mcm (No. 140) | tetragonal | 0.82 | 0.0389 | -7.017 | 5.58 |
| I4/mcm (No. 140) | — | — | — | — | — |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 6.01 |
| I4/mcm (No. 140) | — | — | — | — | — |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 5.58 |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 5.79 |
Applications
Where Ba3MnO5 is used.
Frequently Asked Questions
Common questions about Ba3MnO5, answered from cross-validated data.
What is Ba3MnO5?
Ba3MnO5 is a metastable semiconducting oxide material primarily explored for its potential role as a catalyst in oxygen-evolution electrochemical reactions.
What is Ba3MnO5 used for?
What is the band gap of Ba3MnO5?
Is Ba3MnO5 a metal, semiconductor, or insulator?
Is Ba3MnO5 thermodynamically stable?
What is the crystal structure of Ba3MnO5?
What is the density of Ba3MnO5?
How many polymorphs of Ba3MnO5 are known?
What elements does Ba3MnO5 contain?
Where does the data for Ba3MnO5 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxide catalysts, Ba3MnO5 occupies a distinct niche compared to more conventional materials like LaMnO3 or LiMn2O4. While many of its siblings are well-established, highly stable perovskites or layered oxides, Ba3MnO5 is notable for its metastable nature and unique structural stoichiometry. This distinguishes it from the robust, widely utilized LiCoO2 or NiO, positioning it as an exploratory candidate for specialized catalytic environments where unconventional electronic configurations may provide a kinetic advantage.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- mpaloe — Data from mpaloe.
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