Li7NbO6
Li7NbO6 is a metastable, insulating lithium oxide compound used primarily in academic research to study the structural and electronic properties of lithium-rich materials.
About Li7NbO6
Li7NbO6 is a complex lithium oxide that functions as a wide-gap insulator. Its electronic structure and metastable nature make it a subject of interest for fundamental studies in solid-state chemistry and materials science. The compound is primarily utilized in experimental research settings where the behavior of lithium-rich oxides is being explored for potential electrochemical applications. Its structural diversity, evidenced by multiple reported configurations, highlights the complexity of lithium-niobium-oxygen phase space. As a metastable phase, it provides valuable insights into the synthesis and stability limits of lithium-based ceramics, which are essential for developing next-generation energy storage components. The material is studied for its role in ion-conducting pathways and its potential as a precursor or additive in advanced ceramic processing.
Key Properties
Cross-validated computational properties for Li7NbO6, 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 Li7NbO6. 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 Li7NbO6, 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. |
|---|---|---|---|---|---|
| R3 (No. 146) | trigonal | 3.51 | 0.0357 | -6.207 | 2.94 |
| — | — | 3.87 | 0.0374 | -2.297 | — |
| R3 (No. 146) | trigonal | 3.57 | 0.0427 | -2.326 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.11 |
| R3 (No. 146) | trigonal | — | — | — | 2.94 |
| R3 (No. 146) | trigonal | — | — | — | 3.05 |
| R3 (No. 146) | trigonal | — | — | — | 3.04 |
Applications
Where Li7NbO6 is used.
Frequently Asked Questions
Common questions about Li7NbO6, answered from cross-validated data.
What is Li7NbO6?
Li7NbO6 is a metastable, insulating lithium oxide compound used primarily in academic research to study the structural and electronic properties of lithium-rich materials.
What is Li7NbO6 used for?
What is the band gap of Li7NbO6?
Is Li7NbO6 a metal, semiconductor, or insulator?
Is Li7NbO6 thermodynamically stable?
What is the crystal structure of Li7NbO6?
What is the density of Li7NbO6?
How many polymorphs of Li7NbO6 are known?
What elements does Li7NbO6 contain?
Where does the data for Li7NbO6 come from?
How It Compares
Within the lithium oxides class.
Unlike the highly stable and commercially ubiquitous cathode materials such as LiCoO2 and LiMn2O4, Li7NbO6 is a metastable phase that lacks the widespread electrochemical utility of its lithium-transition metal oxide siblings. While materials like Li2TiO3 and Li4SiO4 are often investigated for their structural robustness in battery environments, Li7NbO6 occupies a more niche position, serving as a model system for understanding the intricacies of lithium-rich oxide frameworks rather than as a primary active material in commercial cells.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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