Li2MoO3
Li2MoO3 is a thermodynamically stable, semiconducting lithium oxide used in materials science research.
About Li2MoO3
Li2MoO3 is a semiconducting lithium oxide that occupies a stable position on the thermodynamic convex hull. As a member of the diverse lithium oxide family, it represents a significant subject of structural study, with multiple documented configurations across various materials databases.
Its electronic character and structural stability make it a point of interest for researchers investigating ion mobility and electrochemical behavior. By providing a stable framework, this compound serves as a valuable reference point in the broader development of lithium-based materials for next-generation energy applications.
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 | — | — | — | 4.88 |
| P-1 (No. 2) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.64 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.40 |
Applications
Where Li2MoO3 is used.
Frequently Asked Questions
Common questions about Li2MoO3, answered from cross-validated data.
What is Li2MoO3?
Li2MoO3 is a thermodynamically stable, semiconducting lithium oxide used in materials science research.
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?
What elements does Li2MoO3 contain?
Where does the data for Li2MoO3 come from?
How It Compares
Within the lithium oxides class.
Within the class of lithium oxides, Li2MoO3 distinguishes itself from common cathode materials like LiCoO2 or LiMn2O4 by its unique electronic structure and specific stoichiometry. While compounds like Li2TiO3 and Li2MnO3 share similar structural motifs, Li2MoO3 offers a distinct chemical environment that differentiates its performance and stability profile from the more widely commercialized lithium-transition metal oxides.
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).
Analyze Li2MoO3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →