Li2MoO3
Lithium molybdate(IV)
Lithium molybdate is a complex oxide material primarily investigated for its electrochemical properties. It is studied as a potential cathode material for advanced lithium-ion battery systems due to its structural stability during charge and discharge cycles.
Key Properties
Cross-validated computational properties for Li2MoO3, 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 Li2MoO3, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 1.36 | 0.0000 | -7.072 | 4.91 |
| C2/m (No. 12) | monoclinic | 1.60 | 0.0047 | -7.067 | 4.87 |
| P-1 (No. 2) | triclinic | 1.46 | 0.0176 | -7.054 | 4.31 |
| P1 (No. 1) | triclinic | 0.58 | 0.0492 | -7.023 | 4.42 |
| P-1 (No. 2) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.40 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.88 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.64 |
| P-1 (No. 2) | — | — | — | — | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2MoO3.
Applications
Where Li2MoO3 is used.
Frequently Asked Questions
Common questions about Li2MoO3, answered from cross-validated data.
What is Li2MoO3?
Lithium molybdate is a complex oxide material primarily investigated for its electrochemical properties. It is studied as a potential cathode material for advanced lithium-ion battery systems due to its structural stability during charge and discharge cycles.
What is Li2MoO3 used for?
What is the band gap of Li2MoO3?
Is Li2MoO3 a metal, semiconductor, or insulator?
Is Li2MoO3 thermodynamically stable?
What is the crystal structure of Li2MoO3?
What is the density of Li2MoO3?
How many polymorphs of Li2MoO3 are known?
How is Li2MoO3 synthesized?
What elements does Li2MoO3 contain?
Where does the data for Li2MoO3 come from?
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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