Li2O
Lithium oxide · Lithia
Lithium oxide is a white solid inorganic compound that serves as a primary source of lithium in various industrial processes. It is frequently utilized as a fluxing agent in glass and ceramic manufacturing to improve durability and thermal properties.
Overview
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.
2.46–5.44 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
65
5 databases, 17 space groups
Validation
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.
1.00 / 1.00
Trust tier: high
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
3
jarvis, materials_project, nomad
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
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 | — | — | — | 1.02 |
| C2/c (No. 15) | Monoclinic | — | — | — | 1.42 |
| No. 0 | unknown | — | — | — | 0.73 |
| R3m (No. 160) | Trigonal | — | — | — | 1.15 |
| R-3m (No. 166) | Trigonal | — | — | — | 1.27 |
| R-3m (No. 166) | Trigonal | — | — | — | 1.42 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2O.
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Uses
Applications
Where Lithium oxide is used.
Glass manufacturingCeramic glazesNuclear reactor materialsSolid electrolyte research
Reference
Frequently Asked Questions
Common questions about Lithium oxide, answered from cross-validated data.
What is Li2O?
Lithium oxide is a white solid inorganic compound that serves as a primary source of lithium in various industrial processes. It is frequently utilized as a fluxing agent in glass and ceramic manufacturing to improve durability and thermal properties.
More questions
What is Li2O used for?
Lithium oxide (Li2O) is used in glass manufacturing, ceramic glazes, nuclear reactor materials, and solid electrolyte research.
What is the band gap of Li2O?
Lithium oxide (Li2O) has a DFT-computed band gap of 2.46–5.44 eV across 65 reported structures.
Is Li2O a metal, semiconductor, or insulator?
With a wide band gap up to 5.44 eV it is an insulator / wide-band-gap material.
Is Li2O thermodynamically stable?
Yes — Lithium oxide (Li2O) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Li2O?
The lowest-energy reported polymorph of Lithium oxide (Li2O) is cubic symmetry, space group Fm-3m (No. 225).
What is the density of Li2O?
The computed density of the ground-state structure of Lithium oxide (Li2O) is 1.97 g/cm³.
How many polymorphs of Li2O are known?
65 structures of Li2O are reported across 5 databases, spanning 17 distinct space groups.
How is Li2O synthesized?
Literature-reported routes for Li2O include sol-gel (7 procedures documented).
What elements does Li2O contain?
Lithium oxide (Li2O) contains Li and O (2 elements).
Where does the data for Li2O come from?
Li2O data is cross-referenced from materials_project, mpaloe, cod.
Explore
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.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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