Zn2Mo3O8
Zn2Mo3O8 is a metastable, semiconducting molybdenum-zinc oxide used in research for its potential as a specialized catalyst.
About Zn2Mo3O8
Zn2Mo3O8 is a semiconducting oxide that belongs to the broader family of spinel-related structures. Its electronic character and specific coordination environment make it a subject of interest for researchers investigating complex transition metal oxides with unique catalytic potential. Although it is classified as a metastable phase, its structural characteristics allow for diverse configurations within the molybdenum-zinc-oxygen system. This material is primarily studied for its role in specialized catalytic applications where its semiconducting behavior can be leveraged to facilitate surface-mediated chemical transformations. Its existence across multiple reported structures highlights its structural flexibility and the ongoing interest in its potential for advanced materials engineering.
Key Properties
Cross-validated computational properties for Zn2Mo3O8, 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 Zn2Mo3O8. 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 Zn2Mo3O8, 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. |
|---|---|---|---|---|---|
| — | — | 1.74 | 0.0029 | -2.016 | — |
| P63mc (No. 186) | hexagonal | 1.55 | 0.0880 | -7.604 | 5.55 |
| C2/m (No. 12) | monoclinic | 1.03 | 0.0881 | -7.604 | 5.47 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1294 | -1.853 | — |
| P63mc (No. 186) | hexagonal | — | — | — | 6.38 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.78 |
| P63mc (No. 186) | hexagonal | — | — | — | 6.33 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.24 |
| P63mc (No. 186) | hexagonal | — | — | — | — |
| C2/m (No. 12) | monoclinic | — | — | — | 5.47 |
| P63mc (No. 186) | hexagonal | — | — | — | 6.31 |
| P63mc (No. 186) | hexagonal | — | — | — | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting Zn2Mo3O8.
Applications
Where Zn2Mo3O8 is used.
Frequently Asked Questions
Common questions about Zn2Mo3O8, answered from cross-validated data.
What is Zn2Mo3O8?
Zn2Mo3O8 is a metastable, semiconducting molybdenum-zinc oxide used in research for its potential as a specialized catalyst.
What is Zn2Mo3O8 used for?
What is the band gap of Zn2Mo3O8?
Is Zn2Mo3O8 a metal, semiconductor, or insulator?
Is Zn2Mo3O8 thermodynamically stable?
What is the crystal structure of Zn2Mo3O8?
What is the density of Zn2Mo3O8?
How many polymorphs of Zn2Mo3O8 are known?
How is Zn2Mo3O8 synthesized?
What elements does Zn2Mo3O8 contain?
Where does the data for Zn2Mo3O8 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse group of spinel and related oxide catalysts, Zn2Mo3O8 stands out as a more complex, multi-metal system compared to simpler binary oxides like ZnO or NiO. Unlike the highly stable and widely utilized MgAl2O4 spinel, which serves as a standard structural reference, Zn2Mo3O8 exhibits a metastable nature that requires careful synthesis control. It occupies a distinct niche compared to the perovskite-structured members of the class, such as LaMnO3 or LaAlO3, by offering a different metal-oxygen framework that influences its semiconducting properties and catalytic activity.
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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