Li2O
Lithium oxide · Lithia
Lithium oxide is a stable, insulating binary compound that serves as a vital precursor in ceramic and glass manufacturing.
About Lithium oxide
Lithium oxide is a fundamental inorganic compound within the lithium oxide class, characterized by its status as a thermodynamically stable phase on the convex hull. As a wide-gap insulator, it serves as a critical precursor and chemical component in various high-temperature material synthesis processes.
Its structural versatility is highlighted by a vast array of reported configurations across major materials databases. This stability and prevalence make it an essential building block for developing advanced materials, particularly in the fields of glass and ceramic engineering.
Key Properties
Cross-validated computational properties for Lithium oxide, aggregated across 5 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 Li2O. 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 Li2O, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 4.90 | 0.0000 | -4.984 | 1.97 |
| Pnma (No. 62) | orthorhombic | 5.44 | 0.0844 | -4.899 | 2.20 |
| P1 (No. 1) | triclinic | 2.74 | 0.1497 | -4.834 | 1.72 |
| P1 (No. 1) | triclinic | 2.78 | 0.1586 | -4.825 | 1.72 |
| P1 (No. 1) | triclinic | 2.72 | 0.1619 | -4.822 | 1.68 |
| P1 (No. 1) | triclinic | 2.46 | 0.1732 | -4.810 | 1.62 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.27 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 2.07 |
| Pmmm (No. 47) | — | — | — | — | — |
| R-3m (No. 166) | Trigonal | — | — | — | 1.33 |
| R-3m (No. 166) | Trigonal | — | — | — | 1.42 |
| R3m (No. 160) | Trigonal | — | — | — | 1.15 |
Applications
Where Lithium oxide is used.
Frequently Asked Questions
Common questions about Lithium oxide, answered from cross-validated data.
What is Li2O?
Lithium oxide is a stable, insulating binary compound that serves as a vital precursor in ceramic and glass manufacturing.
What is Li2O used for?
What is the band gap of Li2O?
Is Li2O a metal, semiconductor, or insulator?
Is Li2O thermodynamically stable?
What is the crystal structure of Li2O?
What is the density of Li2O?
How many polymorphs of Li2O are known?
What elements does Li2O contain?
Where does the data for Li2O come from?
How It Compares
Within the lithium oxides class.
Unlike the complex transition-metal-based lithium oxides such as LiCoO2 or LiNiO2, which are primarily engineered for their electrochemical performance in battery cathodes, Li2O acts as a foundational binary oxide. While its siblings are often studied for their intercalation properties, Li2O is valued for its chemical simplicity and its role as a fluxing agent in glass and ceramic production.
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).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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