Zn3Mo2O9
Zn3Mo2O9 is a wide-gap insulating oxide that serves as a promising, synthesizable candidate for research in catalytic materials science.
About Zn3Mo2O9
Zn3Mo2O9 is a complex oxide composed of zinc, molybdenum, and oxygen, categorized within the broader family of spinel-related catalytic materials. As a wide-gap insulator, it exhibits distinct electronic properties that differentiate it from metallic or semiconducting catalysts, making it an intriguing candidate for specialized surface-mediated reactions.
This compound is recognized as being near the thermodynamic hull, suggesting that it is a viable target for experimental synthesis and structural characterization. Its presence in multiple databases highlights its growing importance as researchers continue to explore the structural diversity of molybdenum-based oxides in catalytic applications.
Key Properties
Cross-validated computational properties for Zn3Mo2O9, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Zn3Mo2O9. 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 Zn3Mo2O9, 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. |
|---|---|---|---|---|---|
| — | — | 2.88 | 0.0000 | -2.003 | — |
| P21/m (No. 11) | monoclinic | 3.16 | 0.0094 | -6.892 | 4.31 |
| P21/m (No. 11) | monoclinic | 2.99 | 0.0265 | -1.912 | — |
| P21/m (No. 11) | monoclinic | 3.01 | 0.0353 | -1.903 | — |
| P21/m (No. 11) | monoclinic | — | — | — | 4.30 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.37 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.68 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.23 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Zn3Mo2O9.
Applications
Where Zn3Mo2O9 is used.
Frequently Asked Questions
Common questions about Zn3Mo2O9, answered from cross-validated data.
What is Zn3Mo2O9?
Zn3Mo2O9 is a wide-gap insulating oxide that serves as a promising, synthesizable candidate for research in catalytic materials science.
What is Zn3Mo2O9 used for?
What is the band gap of Zn3Mo2O9?
Is Zn3Mo2O9 a metal, semiconductor, or insulator?
Is Zn3Mo2O9 thermodynamically stable?
What is the crystal structure of Zn3Mo2O9?
What is the density of Zn3Mo2O9?
How many polymorphs of Zn3Mo2O9 are known?
How is Zn3Mo2O9 synthesized?
What elements does Zn3Mo2O9 contain?
Where does the data for Zn3Mo2O9 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the simple binary oxides such as ZnO or NiO, Zn3Mo2O9 possesses a more complex structural framework that allows for greater tuning of its catalytic sites. While materials like MgAl2O4 serve as standard spinel benchmarks, Zn3Mo2O9 offers a unique combination of transition metal coordination environments that may provide superior selectivity compared to simpler perovskite-structured oxides like LaAlO3 or LaMnO3.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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