LiNb3O8
LiNb3O8 is a thermodynamically stable lithium-niobium oxide that acts as an electrical insulator.
About LiNb3O8
LiNb3O8 is a thermodynamically stable lithium oxide that functions as a wide-band-gap insulator. As a member of the lithium oxide family, it exhibits structural characteristics typical of complex ternary oxides, maintaining a robust lattice arrangement that sits on the convex hull of stability. Its electronic properties make it a subject of interest for fundamental materials research into insulating ceramic systems.
This compound is primarily utilized in specialized materials science applications where stable, non-conductive lithium-containing phases are required. Its structural integrity and chemical composition allow it to serve as a reliable model system for studying phase stability and ion transport in complex oxide environments.
Key Properties
Cross-validated computational properties for LiNb3O8, 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 LiNb3O8. 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 LiNb3O8, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 3.02 | 0.0000 | -8.964 | 4.90 |
| No. 0 | unknown | — | — | — | 1.25 |
| No. 0 | unknown | — | — | — | 1.26 |
| — | — | — | — | — | 3.86 |
Applications
Where LiNb3O8 is used.
Frequently Asked Questions
Common questions about LiNb3O8, answered from cross-validated data.
What is LiNb3O8?
LiNb3O8 is a thermodynamically stable lithium-niobium oxide that acts as an electrical insulator.
What is LiNb3O8 used for?
What is the band gap of LiNb3O8?
Is LiNb3O8 a metal, semiconductor, or insulator?
Is LiNb3O8 thermodynamically stable?
What is the crystal structure of LiNb3O8?
What is the density of LiNb3O8?
How many polymorphs of LiNb3O8 are known?
What elements does LiNb3O8 contain?
Where does the data for LiNb3O8 come from?
How It Compares
Within the lithium oxides class.
Unlike the highly active cathode materials LiNiO2, LiMn2O4, and LiCoO2, which are prized for their electrochemical redox capabilities, LiNb3O8 is characterized by its insulating nature and structural stability. While it shares the lithium-oxide classification with materials like Li2O or Li2TiO3, it occupies a distinct niche as a stable, wide-gap dielectric rather than an active electrode component.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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