Li2NbFe3O8
Li2NbFe3O8 is a metastable, semiconducting complex oxide composed of lithium, niobium, iron, and oxygen.
About Li2NbFe3O8
Li2NbFe3O8 is a complex oxide containing lithium, niobium, iron, and oxygen. As a semiconducting material, it exhibits electronic properties that make it a subject of interest for researchers investigating transition metal oxide systems. Its metastable nature suggests a unique structural configuration that requires careful synthesis and characterization to maintain its phase integrity. The compound is notable for its structural diversity, with multiple reported configurations across various databases. This data richness highlights its significance in fundamental materials science, where understanding the relationship between its complex atomic arrangement and semiconducting behavior is essential for future technological integration.
Key Properties
Cross-validated computational properties for Li2NbFe3O8, 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 Li2NbFe3O8, 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. |
|---|---|---|---|---|---|
| P63mc (No. 186) | hexagonal | 1.80 | 0.0259 | -7.819 | 4.36 |
| R-3m (No. 166) | trigonal | 1.35 | 0.0474 | -7.798 | 4.22 |
| P4332 (No. 212) | cubic | 1.69 | 0.0491 | -7.796 | 4.19 |
| R-3m (No. 166) | — | — | — | — | — |
| P63mc (No. 186) | Hexagonal | — | — | — | 4.36 |
| P63mc (No. 186) | Hexagonal | — | — | — | 4.66 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.31 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.41 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.22 |
| P63mc (No. 186) | Hexagonal | — | — | — | 4.50 |
Applications
Where Li2NbFe3O8 is used.
Frequently Asked Questions
Common questions about Li2NbFe3O8, answered from cross-validated data.
What is Li2NbFe3O8?
Li2NbFe3O8 is a metastable, semiconducting complex oxide composed of lithium, niobium, iron, and oxygen.
What is Li2NbFe3O8 used for?
What is the band gap of Li2NbFe3O8?
Is Li2NbFe3O8 a metal, semiconductor, or insulator?
Is Li2NbFe3O8 thermodynamically stable?
What is the crystal structure of Li2NbFe3O8?
What is the density of Li2NbFe3O8?
How many polymorphs of Li2NbFe3O8 are known?
What elements does Li2NbFe3O8 contain?
Where does the data for Li2NbFe3O8 come from?
How It Compares
As a unique oxide phase, Li2NbFe3O8 occupies a specialized niche within the broader family of lithium-transition metal oxides. Unlike more common, highly stable battery materials, its metastable character provides a distinct case study for how complex cation ordering influences electronic transport in semiconducting oxides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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