LiO
LiO is a stable, semiconducting binary lithium oxide frequently studied for its diverse structural phases and potential applications in energy storage research.
About LiO
LiO is a semiconducting member of the lithium oxide family that maintains thermodynamic stability within the convex hull. Its unique electronic properties and structural flexibility make it a compelling subject for researchers investigating the fundamental behavior of lithium-based systems.
Because it exists in numerous reported structural configurations, this compound serves as a critical model for understanding phase transitions and ionic mobility. It is primarily studied for its potential role in next-generation energy storage technologies and as a building block for complex oxide materials.
Key Properties
Cross-validated computational properties for LiO, 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 LiO. 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 LiO, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 1.97 | 0.0000 | -5.079 | 2.41 |
| P63/mmc (No. 194) | hexagonal | 1.64 | 0.1427 | -4.936 | 2.00 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.2682 | -4.810 | 2.50 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.2890 | -4.790 | 2.33 |
| P63/mmc (No. 194) | — | — | — | — | — |
| P-6m2 (No. 187) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| Pm-3m (No. 221) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.39 |
Applications
Where LiO is used.
Frequently Asked Questions
Common questions about LiO, answered from cross-validated data.
What is LiO?
LiO is a stable, semiconducting binary lithium oxide frequently studied for its diverse structural phases and potential applications in energy storage research.
What is LiO used for?
What is the band gap of LiO?
Is LiO a metal, semiconductor, or insulator?
Is LiO thermodynamically stable?
What is the crystal structure of LiO?
What is the density of LiO?
How many polymorphs of LiO are known?
What elements does LiO contain?
Where does the data for LiO come from?
How It Compares
Within the lithium oxides class.
Unlike the widely commercialized cathode materials in its class, such as LiCoO2 or LiMn2O4, LiO is primarily investigated for its fundamental structural properties rather than as a standard battery electrolyte or electrode. While Li2O represents the most common binary oxide in this group, LiO offers a distinct electronic profile that distinguishes it from the more traditional lithium-metal oxides used in modern power cells.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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