MoO3
Molybdenum trioxide · Molybdic anhydride, Molybdic oxide
Molybdenum trioxide is a stable, semiconducting metal oxide used primarily as an electrode material in advanced energy storage devices.
About Molybdenum trioxide
Molybdenum trioxide is a prominent semiconducting oxide that sits firmly on the thermodynamic convex hull, indicating high stability. As a member of the conversion oxide anode class, it is characterized by its ability to undergo significant structural transformations during electrochemical cycling, making it a subject of extensive research for next-generation battery technologies. Its rich structural diversity, evidenced by hundreds of reported configurations, allows for tunable physical and chemical properties. This versatility is essential for optimizing ion transport and accommodating the volume changes inherent in conversion-based energy storage systems. By leveraging its unique electronic character, researchers aim to overcome traditional limitations in charge density and rate capability.
Key Properties
Cross-validated computational properties for Molybdenum trioxide, 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 MoO3. 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 MoO3, 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. |
|---|---|---|---|---|---|
| Pc (No. 7) | monoclinic | 1.83 | 0.0000 | -8.347 | 4.42 |
| P21/c (No. 14) | monoclinic | 1.37 | 0.0001 | -8.347 | 4.48 |
| P1 (No. 1) | triclinic | 1.82 | 0.0100 | -8.337 | 4.18 |
| Pnma (No. 62) | orthorhombic | 1.95 | 0.0276 | -8.319 | 4.66 |
| P21/m (No. 11) | monoclinic | 1.68 | 0.0279 | -8.319 | 4.68 |
| Cmcm (No. 63) | orthorhombic | 0.61 | 0.0530 | -8.294 | 4.71 |
| Pc (No. 7) | monoclinic | 0.77 | 0.0595 | -8.288 | 3.28 |
| Pc (No. 7) | monoclinic | 0.73 | 0.0596 | -8.287 | 3.91 |
| Pnma (No. 62) | orthorhombic | 0.54 | 0.1062 | -8.241 | 4.74 |
| P1 (No. 1) | triclinic | 1.65 | 0.1549 | -8.192 | 3.04 |
| Pc (No. 7) | monoclinic | 0.97 | 0.4927 | -7.854 | 4.37 |
| P1 (No. 1) | triclinic | 1.23 | 0.5260 | -7.821 | 3.07 |
Synthesis Routes
Literature-extracted synthesis procedures targeting MoO3.
Applications
Where Molybdenum trioxide is used.
Frequently Asked Questions
Common questions about Molybdenum trioxide, answered from cross-validated data.
What is MoO3?
Molybdenum trioxide is a stable, semiconducting metal oxide used primarily as an electrode material in advanced energy storage devices.
What is MoO3 used for?
What is the band gap of MoO3?
Is MoO3 a metal, semiconductor, or insulator?
Is MoO3 thermodynamically stable?
What is the crystal structure of MoO3?
What is the density of MoO3?
How many polymorphs of MoO3 are known?
How is MoO3 synthesized?
What elements does MoO3 contain?
Where does the data for MoO3 come from?
How It Compares
Within the conversion oxide anodes class.
Within the family of conversion oxide anodes, MoO3 stands out for its structural complexity compared to simpler binary oxides like CuO or Fe2O3. While materials such as MnO2 and Co3O4 are frequently studied for their specific redox behaviors, MoO3 offers a distinct pathway for lithium and sodium storage due to its layered architecture, which facilitates different intercalation and conversion mechanisms than those observed in the more densely packed spinel or rock-salt structures of CoO or Fe3O4.
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).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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