Li2FeNi3O8
Li2FeNi3O8 is a semiconducting complex oxide composed of lithium, iron, nickel, and oxygen that is being researched for potential use in battery technologies.
About Li2FeNi3O8
Li2FeNi3O8 belongs to the class of layered lithium transition-metal oxides, characterized by its semiconducting electronic structure. As a material situated near the thermodynamic stability hull, it represents a promising candidate for experimental synthesis and structural investigation within the broader family of lithium-based oxides.
This compound is of significant interest for its potential role in electrochemical applications, where transition-metal ordering and lithium mobility are critical. Its structural versatility, evidenced by multiple reported configurations, suggests a complex landscape that may be tuned for specific performance requirements in battery technology.
Key Properties
Cross-validated computational properties for Li2FeNi3O8, 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 Li2FeNi3O8, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.08 | 0.0212 | -6.270 | 4.53 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0352 | -6.256 | 4.49 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0388 | -6.252 | 4.43 |
| Cmc21 (No. 36) | orthorhombic | 0.27 | 0.0555 | -6.236 | 4.75 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0639 | -6.227 | 4.40 |
| P63mc (No. 186) | hexagonal | 0.00 | 0.0856 | -6.205 | 4.88 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.43 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.40 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.65 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.81 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.75 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.80 |
Applications
Where Li2FeNi3O8 is used.
Frequently Asked Questions
Common questions about Li2FeNi3O8, answered from cross-validated data.
What is Li2FeNi3O8?
Li2FeNi3O8 is a semiconducting complex oxide composed of lithium, iron, nickel, and oxygen that is being researched for potential use in battery technologies.
What is Li2FeNi3O8 used for?
What is the band gap of Li2FeNi3O8?
Is Li2FeNi3O8 a metal, semiconductor, or insulator?
Is Li2FeNi3O8 thermodynamically stable?
What is the crystal structure of Li2FeNi3O8?
What is the density of Li2FeNi3O8?
How many polymorphs of Li2FeNi3O8 are known?
What elements does Li2FeNi3O8 contain?
Where does the data for Li2FeNi3O8 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Compared to established cathode materials like LiCoO2 and LiNiO2, Li2FeNi3O8 offers a unique multi-metal framework that deviates from the standard binary transition-metal stoichiometry. While LiNiO2 is a well-known industry standard, this iron-nickel mixed-metal oxide explores a different chemical space, potentially providing alternative pathways for stabilizing the layered structure during electrochemical cycling.
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).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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