ZnMoO2
This compound is a ternary oxide containing zinc and molybdenum. It is primarily studied for its potential roles in advanced electronic materials and catalytic processes.
Overview
Key Properties
Cross-validated computational properties for ZnMoO2, 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.
0.23–1.46 eV
Range across DFT structures
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.
0.032 eV/atom
Best (lowest) across sources
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.
Metastable
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
21
3 databases, 13 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for ZnMoO2, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.00 | 0.0318 | -7.886 | 6.31 |
| Cm (No. 8) | monoclinic | 1.09 | 0.0585 | -7.859 | 6.22 |
| P1 (No. 1) | triclinic | 0.00 | 0.0914 | -7.826 | 6.10 |
| P1 (No. 1) | triclinic | 1.09 | 0.0953 | -7.822 | 6.21 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.1041 | -7.813 | 6.25 |
| R3m (No. 160) | trigonal | 0.00 | 0.1426 | -7.775 | 6.14 |
| Pbcm (No. 57) | orthorhombic | 1.46 | 0.1469 | -7.771 | 6.61 |
| P1 (No. 1) | triclinic | 0.00 | 0.1491 | -8.238 | 5.64 |
| P1 (No. 1) | triclinic | 0.23 | 0.1658 | -8.221 | 5.58 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.1692 | -7.748 | 6.67 |
| Pnma (No. 62) | orthorhombic | 0.72 | 0.1770 | -7.740 | 6.69 |
| Cm (No. 8) | monoclinic | 0.93 | 0.1848 | -7.733 | 6.25 |
Uses
Applications
Where ZnMoO2 is used.
Catalysis researchSolid-state electronic material developmentMaterials science laboratory research
Reference
Frequently Asked Questions
Common questions about ZnMoO2, answered from cross-validated data.
What is ZnMoO2?
This compound is a ternary oxide containing zinc and molybdenum. It is primarily studied for its potential roles in advanced electronic materials and catalytic processes.
More questions
What is ZnMoO2 used for?
ZnMoO2 is used in catalysis research, solid-state electronic material development, and materials science laboratory research.
What is the band gap of ZnMoO2?
ZnMoO2 has a DFT-computed band gap of 0.23–1.46 eV across 21 reported structures.
Is ZnMoO2 a metal, semiconductor, or insulator?
With a band gap up to 1.46 eV it is a semiconductor.
Is ZnMoO2 thermodynamically stable?
ZnMoO2 has a lowest energy above hull of 0.032 eV/atom (metastable).
What is the crystal structure of ZnMoO2?
The lowest-energy reported polymorph of ZnMoO2 is trigonal symmetry, space group R-3m (No. 166).
What is the density of ZnMoO2?
The computed density of the ground-state structure of ZnMoO2 is 6.31 g/cm³.
How many polymorphs of ZnMoO2 are known?
21 structures of ZnMoO2 are reported across 3 databases, spanning 13 distinct space groups.
What elements does ZnMoO2 contain?
ZnMoO2 contains Mo, O, and Zn (3 elements).
Where does the data for ZnMoO2 come from?
ZnMoO2 data is cross-referenced from materials_project, cod, mpaloe.
Explore
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- mpaloe — Data from mpaloe.
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