Li3Fe3NiO8
Li3Fe3NiO8 is a semiconducting, layered lithium transition-metal oxide that is theoretically stable enough to be a target for experimental synthesis in battery research.
About Li3Fe3NiO8
Li3Fe3NiO8 is a complex layered lithium transition-metal oxide that integrates iron and nickel into its structural framework. As a semiconducting material, it represents a specialized composition within the broader family of lithium-based oxides, offering a unique electronic environment for ion transport and electrochemical activity.
Because it exists in a near-hull state, this compound is considered a viable candidate for experimental synthesis. Its structural configuration is of significant interest to researchers investigating novel cathode materials that aim to balance stability and performance in advanced energy storage systems.
Key Properties
Cross-validated computational properties for Li3Fe3NiO8, 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 Li3Fe3NiO8, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.93 | 0.0185 | -6.809 | 4.23 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0373 | -6.790 | 4.20 |
| C2/m (No. 12) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| R-3m (No. 166) | Trigonal | — | — | — | 4.46 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.20 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.23 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.36 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.56 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.41 |
Applications
Where Li3Fe3NiO8 is used.
Frequently Asked Questions
Common questions about Li3Fe3NiO8, answered from cross-validated data.
What is Li3Fe3NiO8?
Li3Fe3NiO8 is a semiconducting, layered lithium transition-metal oxide that is theoretically stable enough to be a target for experimental synthesis in battery research.
What is Li3Fe3NiO8 used for?
What is the band gap of Li3Fe3NiO8?
Is Li3Fe3NiO8 a metal, semiconductor, or insulator?
Is Li3Fe3NiO8 thermodynamically stable?
What is the crystal structure of Li3Fe3NiO8?
What is the density of Li3Fe3NiO8?
How many polymorphs of Li3Fe3NiO8 are known?
What elements does Li3Fe3NiO8 contain?
Where does the data for Li3Fe3NiO8 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse class of layered lithium transition-metal oxides, Li3Fe3NiO8 serves as a multi-metal variant that contrasts with simpler, widely-commercialized systems like LiCoO2 or LiNiO2. While those established materials are primarily focused on high-capacity energy delivery, Li3Fe3NiO8 explores the chemical flexibility of mixing iron and nickel, positioning it as a distinct alternative to the manganese-rich members of the group such as Li5Mn3O8 or Li3Mn4O8.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
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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