Li3NbV2O6
Li3NbV2O6 is a metastable semiconducting oxide composed of lithium, niobium, vanadium, and oxygen that is studied for its diverse structural configurations.
About Li3NbV2O6
Li3NbV2O6 is a complex oxide featuring lithium, niobium, vanadium, and oxygen. As a semiconducting material, it exhibits electronic properties that make it a subject of interest for researchers investigating novel inorganic compounds for specialized functional roles. Its metastable nature suggests a delicate structural balance that is sensitive to synthesis conditions, which is a key focus in current materials discovery efforts. The compound is characterized by a significant degree of structural diversity, as evidenced by the multiple reported configurations found in research databases. This variety highlights the complexity of the lithium-niobium-vanadium-oxygen system and its potential for tuning physical characteristics through precise atomic arrangement.
Key Properties
Cross-validated computational properties for Li3NbV2O6, 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.
Reported Structures
Lowest-energy structures reported for Li3NbV2O6, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.22 | 0.0623 | -7.803 | 4.40 |
| P-1 (No. 2) | triclinic | 0.30 | 0.0627 | -7.802 | 4.40 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0912 | -7.774 | 4.41 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.40 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.70 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.63 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.40 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.41 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.71 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.66 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.63 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.60 |
Applications
Where Li3NbV2O6 is used.
Frequently Asked Questions
Common questions about Li3NbV2O6, answered from cross-validated data.
What is Li3NbV2O6?
Li3NbV2O6 is a metastable semiconducting oxide composed of lithium, niobium, vanadium, and oxygen that is studied for its diverse structural configurations.
What is Li3NbV2O6 used for?
What is the band gap of Li3NbV2O6?
Is Li3NbV2O6 a metal, semiconductor, or insulator?
Is Li3NbV2O6 thermodynamically stable?
What is the crystal structure of Li3NbV2O6?
What is the density of Li3NbV2O6?
How many polymorphs of Li3NbV2O6 are known?
What elements does Li3NbV2O6 contain?
Where does the data for Li3NbV2O6 come from?
How It Compares
As a metastable semiconducting oxide, Li3NbV2O6 occupies a unique niche in the landscape of complex lithium-based materials. Unlike more conventional, highly stable oxides, its metastable state offers a pathway for exploring unconventional structural phases that may not be accessible in thermodynamically favored compounds, providing a valuable case study for phase control in advanced materials science.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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