Mo16O44
Mo16O44 is a semimetallic molybdenum oxide being researched as a high-performance conversion anode for advanced battery technologies.
About Mo16O44
Mo16O44 is a molybdenum-based oxide that functions as a conversion anode material. Its semimetallic electronic character distinguishes it from many traditional insulating metal oxides, offering unique pathways for charge transport within electrochemical systems. Being positioned near the thermodynamic hull, it is considered a viable candidate for synthesis and experimental exploration in battery research. The material is primarily investigated for its role in next-generation energy storage devices where high capacity and efficient electron mobility are critical requirements. Its structural complexity, evidenced by multiple reported configurations, suggests a rich landscape for tuning electrochemical performance through morphology and defect engineering.
Key Properties
Cross-validated computational properties for Mo16O44, aggregated across 4 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 Mo16O44, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.04 | 0.0050 | -8.461 | 3.83 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0056 | -8.460 | 3.79 |
| Pna21 (No. 33) | orthorhombic | 0.00 | 0.0133 | -8.452 | 3.92 |
| — | — | — | — | — | 3.81 |
| — | — | — | — | — | 3.48 |
| Pna21 (No. 33) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.03 |
| Pna21 (No. 33) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.04 |
| No. 0 | unknown | — | — | — | 1.08 |
Applications
Where Mo16O44 is used.
Frequently Asked Questions
Common questions about Mo16O44, answered from cross-validated data.
What is Mo16O44?
Mo16O44 is a semimetallic molybdenum oxide being researched as a high-performance conversion anode for advanced battery technologies.
What is Mo16O44 used for?
What is the band gap of Mo16O44?
Is Mo16O44 a metal, semiconductor, or insulator?
Is Mo16O44 thermodynamically stable?
What is the crystal structure of Mo16O44?
What is the density of Mo16O44?
How many polymorphs of Mo16O44 are known?
What elements does Mo16O44 contain?
Where does the data for Mo16O44 come from?
How It Compares
Within the conversion oxide anodes class.
Within the broad class of conversion oxide anodes, Mo16O44 occupies a distinct niche compared to more conventional transition metal oxides like CuO or Fe2O3. While many of its siblings rely on standard redox mechanisms that often suffer from significant volume expansion and poor conductivity, the near-zero-gap nature of Mo16O44 provides an inherent advantage in electronic transport. Unlike the more widely studied MnO2 or Co3O4, this molybdenum oxide offers a different structural framework that may mitigate some of the kinetic limitations typically associated with conversion-type electrode materials.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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