Li4Mo3O8
Li4Mo3O8 is a metastable, semiconducting lithium molybdenum oxide used primarily in fundamental materials research for energy storage.
About Li4Mo3O8
Li4Mo3O8 is a complex lithium oxide featuring molybdenum in a semiconducting electronic state. As a metastable phase, it represents a unique structural arrangement within the lithium-molybdenum-oxygen system, drawing interest for its distinct coordination environments and potential for ion mobility.
This material is primarily studied for its role in energy storage research, where its electronic properties and structural flexibility are key points of investigation. Its existence across multiple reported structures highlights the versatility of the lithium oxide class in forming diverse crystalline frameworks.
Key Properties
Cross-validated computational properties for Li4Mo3O8, aggregated across 5 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 Li4Mo3O8. 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 Li4Mo3O8, 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 | 1.08 | 0.0000 | -2.271 | — |
| — | — | 1.23 | 0.0046 | -2.230 | — |
| R-3m (No. 166) | trigonal | 1.59 | 0.0499 | -7.395 | 4.29 |
| R-3m (No. 166) | trigonal | 1.82 | 0.0613 | -7.383 | 4.49 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0841 | -7.360 | 4.62 |
| R-3m (No. 166) | trigonal | — | — | — | 4.83 |
| R-3m (No. 166) | trigonal | — | — | — | 4.49 |
| R-3m (No. 166) | trigonal | — | — | — | 4.29 |
| R-3m (No. 166) | trigonal | — | — | — | 8.96 |
| R-3m (No. 166) | trigonal | — | — | — | 5.21 |
| R-3m (No. 166) | trigonal | — | — | — | 5.04 |
| R-3m (No. 166) | trigonal | — | — | — | 4.94 |
Applications
Where Li4Mo3O8 is used.
Frequently Asked Questions
Common questions about Li4Mo3O8, answered from cross-validated data.
What is Li4Mo3O8?
Li4Mo3O8 is a metastable, semiconducting lithium molybdenum oxide used primarily in fundamental materials research for energy storage.
What is Li4Mo3O8 used for?
What is the band gap of Li4Mo3O8?
Is Li4Mo3O8 a metal, semiconductor, or insulator?
Is Li4Mo3O8 thermodynamically stable?
What is the crystal structure of Li4Mo3O8?
How many polymorphs of Li4Mo3O8 are known?
What elements does Li4Mo3O8 contain?
Where does the data for Li4Mo3O8 come from?
How It Compares
Within the lithium oxides class.
Unlike the widely utilized cathode materials LiCoO2, LiNiO2, and LiMn2O4, which are characterized by their robust stability and commercial prevalence in battery technology, Li4Mo3O8 is a metastable phase. It occupies a more specialized niche compared to the structural stability of Li2TiO3 or the well-known layered oxide systems, serving as a subject of fundamental study rather than a standard commercial electrolyte or electrode component.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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