LiNbO2
LiNbO2 is a thermodynamically stable semiconducting lithium oxide used primarily in fundamental materials research.
About LiNbO2
LiNbO2 is a stable member of the lithium oxide family, characterized by its semiconducting electronic nature. As a material that resides on the convex hull, it exhibits significant thermodynamic stability, making it a subject of interest for fundamental materials research and structural studies.
Its presence across multiple databases highlights its structural complexity and the ongoing interest in its potential utility. By bridging the gap between simple binary oxides and more complex ternary systems, this compound serves as a critical model for understanding lithium-based ionic and electronic transport.
Key Properties
Cross-validated computational properties for LiNbO2, 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 LiNbO2. 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 LiNbO2, 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. |
|---|---|---|---|---|---|
| — | — | 1.84 | 0.0000 | -2.555 | — |
| P63/mmc (No. 194) | hexagonal | 1.58 | 0.0000 | -2.551 | — |
| P63/mmc (No. 194) | hexagonal | 1.58 | 0.0000 | -8.163 | 5.67 |
| — | — | 0.00 | 0.2443 | -2.310 | — |
| P63/mmc (No. 194) | hexagonal | — | — | — | 5.53 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 5.62 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 5.73 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 5.66 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiNbO2.
Applications
Where LiNbO2 is used.
Frequently Asked Questions
Common questions about LiNbO2, answered from cross-validated data.
What is LiNbO2?
LiNbO2 is a thermodynamically stable semiconducting lithium oxide used primarily in fundamental materials research.
What is LiNbO2 used for?
What is the band gap of LiNbO2?
Is LiNbO2 a metal, semiconductor, or insulator?
Is LiNbO2 thermodynamically stable?
What is the crystal structure of LiNbO2?
How many polymorphs of LiNbO2 are known?
How is LiNbO2 synthesized?
What elements does LiNbO2 contain?
Where does the data for LiNbO2 come from?
How It Compares
Within the lithium oxides class.
Within the broad class of lithium oxides, LiNbO2 occupies a distinct position compared to widely utilized cathode materials like LiCoO2 or LiMn2O4. While those siblings are primarily recognized for their high-capacity electrochemical performance in battery systems, LiNbO2 is distinguished by its unique semiconducting properties and structural stability, offering a different pathway for exploring lithium-ion behavior compared to the more common Li2O or Li4SiO4.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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