Li6Mo12O39
Li6Mo12O39 is a semiconducting complex oxide of lithium and molybdenum that is considered a viable candidate for synthetic exploration.
About Li6Mo12O39
Li6Mo12O39 is a complex lithium molybdenum oxide that exhibits semiconducting behavior. Its structural framework, characterized by a high degree of complexity, positions it as a subject of interest for researchers investigating novel oxide materials with tunable electronic properties. Being identified as near-hull, it is considered a promising candidate for experimental synthesis and further characterization in solid-state chemistry. The material's potential utility stems from its unique arrangement of lithium and molybdenum polyhedra, which may offer distinct pathways for ion transport or electronic interaction. As part of the broader family of lithium oxides, it contributes to the fundamental understanding of how transition metal oxidation states influence the stability and electronic nature of these compounds.
Key Properties
Cross-validated computational properties for Li6Mo12O39, 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.
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 Li6Mo12O39, 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 | 2.43 | 0.0112 | -7.911 | 3.77 |
| P-1 (No. 2) | triclinic | 2.46 | 0.0112 | -7.911 | 3.75 |
| P21 (No. 4) | monoclinic | 2.45 | 0.0117 | -7.911 | 3.77 |
| P-1 (No. 2) | triclinic | 0.00 | 3.5486 | -4.374 | 3.77 |
| No. 0 | unknown | — | — | — | 2.02 |
| P-1 (No. 2) | — | — | — | — | — |
Applications
Where Li6Mo12O39 is used.
Frequently Asked Questions
Common questions about Li6Mo12O39, answered from cross-validated data.
What is Li6Mo12O39?
Li6Mo12O39 is a semiconducting complex oxide of lithium and molybdenum that is considered a viable candidate for synthetic exploration.
What is Li6Mo12O39 used for?
What is the band gap of Li6Mo12O39?
Is Li6Mo12O39 a metal, semiconductor, or insulator?
Is Li6Mo12O39 thermodynamically stable?
What is the crystal structure of Li6Mo12O39?
What is the density of Li6Mo12O39?
How many polymorphs of Li6Mo12O39 are known?
What elements does Li6Mo12O39 contain?
Where does the data for Li6Mo12O39 come from?
How It Compares
Within the lithium oxides class.
Unlike the widely utilized cathode materials LiCoO2 and LiMn2O4, which are known for their robust performance in commercial battery systems, Li6Mo12O39 represents a more specialized, complex oxide structure. While compounds like Li2O serve as simple binary references for the class, Li6Mo12O39 offers a more intricate lattice that distinguishes it from the more common layered or spinel structures found in standard lithium-ion battery components.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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