LiMoO2
LiMoO2 is a semiconducting lithium oxide compound that is considered a promising candidate for synthesis and study in advanced energy storage applications.
About LiMoO2
LiMoO2 is a semiconducting member of the lithium oxide family that occupies a position near the thermodynamic hull, suggesting it is a viable candidate for experimental synthesis. Its electronic structure and composition make it an intriguing subject for researchers investigating alternative electrode materials.
As a material with significant structural diversity, LiMoO2 is studied for its potential role in electrochemical systems. Its ability to accommodate lithium ions within its lattice framework positions it as a focus for developing next-generation battery technologies.
Key Properties
Cross-validated computational properties for LiMoO2, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LiMoO2. 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 LiMoO2, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.00 | 0.0000 | -2.145 | — |
| — | — | 0.00 | 0.0072 | -2.088 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0325 | -7.625 | 6.30 |
| — | — | 0.00 | 0.0507 | -2.045 | — |
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.0582 | -7.599 | 5.26 |
| P21/c (No. 14) | monoclinic | 1.82 | 0.0589 | -7.598 | 5.26 |
| — | — | 0.00 | 0.0669 | -2.029 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0827 | -2.062 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1916 | -7.465 | 5.55 |
| — | — | 0.00 | 0.2071 | -1.888 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.2129 | -1.932 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 6.04 |
Applications
Where LiMoO2 is used.
Frequently Asked Questions
Common questions about LiMoO2, answered from cross-validated data.
What is LiMoO2?
LiMoO2 is a semiconducting lithium oxide compound that is considered a promising candidate for synthesis and study in advanced energy storage applications.
What is LiMoO2 used for?
What is the band gap of LiMoO2?
Is LiMoO2 a metal, semiconductor, or insulator?
Is LiMoO2 thermodynamically stable?
What is the crystal structure of LiMoO2?
What is the density of LiMoO2?
How many polymorphs of LiMoO2 are known?
What elements does LiMoO2 contain?
Where does the data for LiMoO2 come from?
How It Compares
Within the lithium oxides class.
Within the diverse class of lithium oxides, LiMoO2 distinguishes itself from widely commercialized cathode materials like LiCoO2 and LiMn2O4 by its unique transition metal chemistry. While LiCoO2 is a standard benchmark for stability and performance, LiMoO2 offers a different electronic profile that may provide distinct advantages in specific electrochemical environments or specialized energy storage configurations.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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