Li6NbFe5O12
Li6NbFe5O12 is a metastable, semiconducting lithium-iron-niobium oxide used in materials research.
About Li6NbFe5O12
Li6NbFe5O12 is a complex oxide featuring lithium, niobium, iron, and oxygen. As a metastable phase, it represents a specific structural arrangement that requires precise synthesis conditions to achieve, distinguishing it as a subject of interest for fundamental materials exploration.
Exhibiting semiconducting electronic behavior, this compound offers unique charge transport characteristics. Its existence across multiple reported structures highlights its structural versatility and the ongoing effort to map the phase space of lithium-rich iron-niobium oxides.
Key Properties
Cross-validated computational properties for Li6NbFe5O12, 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 Li6NbFe5O12, 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. |
|---|---|---|---|---|---|
| Cm (No. 8) | monoclinic | 1.73 | 0.0647 | -7.197 | 4.20 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.20 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.51 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.63 |
| Cm (No. 8) | — | — | — | — | — |
Applications
Where Li6NbFe5O12 is used.
Frequently Asked Questions
Common questions about Li6NbFe5O12, answered from cross-validated data.
What is Li6NbFe5O12?
Li6NbFe5O12 is a metastable, semiconducting lithium-iron-niobium oxide used in materials research.
What is Li6NbFe5O12 used for?
What is the band gap of Li6NbFe5O12?
Is Li6NbFe5O12 a metal, semiconductor, or insulator?
Is Li6NbFe5O12 thermodynamically stable?
What is the crystal structure of Li6NbFe5O12?
What is the density of Li6NbFe5O12?
How many polymorphs of Li6NbFe5O12 are known?
What elements does Li6NbFe5O12 contain?
Where does the data for Li6NbFe5O12 come from?
How It Compares
As a specialized multicomponent oxide, Li6NbFe5O12 occupies a distinct niche within the landscape of complex transition metal oxides. Without direct structural siblings in this specific class, it serves as an important reference point for studying how the interplay between lithium, niobium, and iron influences electronic conductivity and structural stability in metastable ceramic systems.
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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