Li2O2
Li2O2 has a DFT band gap of 1.64–1.97 eV across 282 reported structures in 29 space groups; its lowest-energy polymorph is hexagonal (P63/mmc (No. 194)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Li2O2, 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.
1.64–1.97 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
282
3 databases, 29 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li2O2, 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 |
| C2/m (No. 12) | Monoclinic | — | — | — | 1.41 |
| R3m (No. 160) | Trigonal | — | — | — | 1.99 |
| P1 (No. 1) | Triclinic | — | — | — | 1.92 |
| R3m (No. 160) | Trigonal | — | — | — | 2.00 |
| R3m (No. 160) | Trigonal | — | — | — | 2.25 |
| Cm (No. 8) | Monoclinic | — | — | — | 1.95 |
| P1 (No. 1) | Triclinic | — | — | — | 1.47 |
| P1 (No. 1) | Triclinic | — | — | — | 1.34 |
Reference
Frequently Asked Questions
Common questions about Li2O2, answered from cross-validated data.
What is the band gap of Li2O2?
Li2O2 has a DFT-computed band gap of 1.64–1.97 eV across 282 reported structures.
More questions
Is Li2O2 a metal, semiconductor, or insulator?
With a band gap up to 1.97 eV it is a semiconductor.
Is Li2O2 thermodynamically stable?
Yes — Li2O2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Li2O2?
The lowest-energy reported polymorph of Li2O2 is hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of Li2O2?
The computed density of the ground-state structure of Li2O2 is 2.41 g/cm³.
How many polymorphs of Li2O2 are known?
282 structures of Li2O2 are reported across 3 databases, spanning 29 distinct space groups.
What elements does Li2O2 contain?
Li2O2 contains Li and O (2 elements).
Where does the data for Li2O2 come from?
Li2O2 data is cross-referenced from materials_project, mpaloe.
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.
Analyze Li2O2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →