Li6WO6
Li6WO6 is a metastable lithium oxide compound characterized by its wide-gap insulating electronic properties.
About Li6WO6
Li6WO6 is a complex lithium oxide that functions as a wide-gap insulator. Its electronic structure is defined by its insulating nature, which distinguishes it from the more conductive transition metal oxides often utilized in energy storage technologies.
As a metastable compound, it represents a unique phase within the lithium-oxygen-tungsten system. Its existence across multiple structural configurations highlights the diverse coordination environments possible for lithium in oxygen-rich frameworks, making it a subject of interest for fundamental materials research.
Key Properties
Cross-validated computational properties for Li6WO6, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Li6WO6. 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 Li6WO6, 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. |
|---|---|---|---|---|---|
| — | — | 3.42 | 0.0000 | -2.325 | — |
| R-3 (No. 148) | trigonal | 3.67 | 0.0352 | -6.426 | 4.24 |
| R-3 (No. 148) | trigonal | 3.29 | 0.0391 | -2.314 | — |
| R-3 (No. 148) | trigonal | — | — | — | 3.98 |
| R-3 (No. 148) | trigonal | — | — | — | 4.11 |
| R-3 (No. 148) | trigonal | — | — | — | 4.27 |
Frequently Asked Questions
Common questions about Li6WO6, answered from cross-validated data.
What is Li6WO6?
Li6WO6 is a metastable lithium oxide compound characterized by its wide-gap insulating electronic properties.
What is the band gap of Li6WO6?
Is Li6WO6 a metal, semiconductor, or insulator?
Is Li6WO6 thermodynamically stable?
What is the crystal structure of Li6WO6?
What is the density of Li6WO6?
How many polymorphs of Li6WO6 are known?
What elements does Li6WO6 contain?
Where does the data for Li6WO6 come from?
How It Compares
Within the lithium oxides class.
Unlike the highly stable and commercially ubiquitous cathode materials such as LiCoO2 and LiMn2O4, Li6WO6 exists in a metastable state. While siblings like Li2O serve as fundamental building blocks in lithium-ion chemistry, Li6WO6 offers a distinct structural complexity that sets it apart from the layered or spinel architectures found in common battery materials like LiNiO2.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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