Li12Mo6O24
Li12Mo6O24 is a thermodynamically stable, insulating lithium molybdenum oxide used in fundamental materials research.
About Li12Mo6O24
Li12Mo6O24 is a complex lithium oxide characterized by its insulating electronic nature and high thermodynamic stability. As a member of the lithium oxide family, it represents a specific structural arrangement of lithium, molybdenum, and oxygen atoms that resides on the convex hull, indicating significant structural integrity. Its unique stoichiometry makes it a subject of interest for researchers exploring lithium-based energy materials and solid-state chemistry. The compound serves as a model for understanding how molybdenum centers interact within a lithium-rich oxide framework, providing insights into the broader class of ternary oxides. Its stability suggests potential for applications where robust, non-conductive oxide frameworks are required for electrochemical or structural purposes.
Key Properties
Cross-validated computational properties for Li12Mo6O24, 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 Li12Mo6O24, 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-3 (No. 148) | trigonal | 4.12 | 0.0000 | -7.195 | 3.09 |
| P32 (No. 145) | trigonal | 4.40 | 0.0013 | -7.194 | 2.91 |
| No. 0 | unknown | — | — | — | 0.17 |
| R-3 (No. 148) | — | — | — | — | — |
Applications
Where Li12Mo6O24 is used.
Frequently Asked Questions
Common questions about Li12Mo6O24, answered from cross-validated data.
What is Li12Mo6O24?
Li12Mo6O24 is a thermodynamically stable, insulating lithium molybdenum oxide used in fundamental materials research.
What is Li12Mo6O24 used for?
What is the band gap of Li12Mo6O24?
Is Li12Mo6O24 a metal, semiconductor, or insulator?
Is Li12Mo6O24 thermodynamically stable?
What is the crystal structure of Li12Mo6O24?
What is the density of Li12Mo6O24?
How many polymorphs of Li12Mo6O24 are known?
What elements does Li12Mo6O24 contain?
Where does the data for Li12Mo6O24 come from?
How It Compares
Within the lithium oxides class.
Unlike the widely utilized cathode materials such as LiCoO2 or LiMn2O4, which are known for their redox-active transition metal centers and high ionic conductivity, Li12Mo6O24 functions primarily as a wide-gap insulator. While compounds like Li2O serve as simple binary precursors or electrolytes, Li12Mo6O24 occupies a more specialized niche within the lithium oxide class, offering a distinct structural complexity compared to simpler oxides like Li4SiO4 or Li2TiO3.
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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