LiO8
LiO8 is a thermodynamically stable lithium oxide semiconductor that exhibits a high degree of structural complexity.
About LiO8
LiO8 is a distinct member of the lithium oxide family, characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a well-defined structural arrangement within the lithium-oxygen chemical space.
The material is notable for its significant structural diversity, with numerous reported configurations across major materials databases. This complexity makes it a subject of interest for researchers investigating the fundamental behavior of lithium-rich oxide systems and their potential for specialized electronic applications.
Key Properties
Cross-validated computational properties for LiO8, 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 LiO8. 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 LiO8, 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. |
|---|---|---|---|---|---|
| Cm (No. 8) | monoclinic | 0.00 | 0.0000 | -5.037 | 2.20 |
| P1 (No. 1) | triclinic | 0.00 | 0.0032 | -0.367 | — |
| C2 (No. 5) | monoclinic | 0.00 | 0.0054 | -5.032 | 2.23 |
| C2 (No. 5) | monoclinic | 0.00 | 0.0084 | -0.362 | — |
| C2/m (No. 12) | monoclinic | 0.48 | 0.0092 | -5.028 | 2.00 |
| P1 (No. 1) | triclinic | 0.09 | 0.0157 | -5.022 | 1.90 |
| P1 (No. 1) | triclinic | 0.15 | 0.0168 | -5.021 | 1.99 |
| Cm (No. 8) | monoclinic | 0.00 | 0.0245 | -0.346 | — |
| Cm (No. 8) | monoclinic | 0.00 | 0.0677 | -4.970 | 1.82 |
| C2/m (No. 12) | monoclinic | 0.27 | 0.0701 | -4.967 | 1.78 |
| Cm (No. 8) | monoclinic | 0.11 | 0.0763 | -5.849 | 2.12 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.39 |
Applications
Where LiO8 is used.
Frequently Asked Questions
Common questions about LiO8, answered from cross-validated data.
What is LiO8?
LiO8 is a thermodynamically stable lithium oxide semiconductor that exhibits a high degree of structural complexity.
What is LiO8 used for?
What is the band gap of LiO8?
Is LiO8 a metal, semiconductor, or insulator?
Is LiO8 thermodynamically stable?
What is the crystal structure of LiO8?
What is the density of LiO8?
How many polymorphs of LiO8 are known?
What elements does LiO8 contain?
Where does the data for LiO8 come from?
How It Compares
Within the lithium oxides class.
Unlike the widely utilized cathode materials in this class such as LiCoO2 or LiMn2O4, which are primarily valued for their electrochemical activity in battery systems, LiO8 occupies a different niche defined by its specific stoichiometry and semiconducting behavior. While Li2O serves as a fundamental binary oxide, LiO8 represents a more complex, oxygen-rich stoichiometry that contrasts with the transition-metal-based oxides like LiNiO2 or LiV3O8.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- 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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