Li2FeCoO4
This compound is a complex oxide containing lithium, iron, and cobalt. It is primarily investigated as a potential cathode material for advanced rechargeable battery systems.
Overview
Key Properties
Cross-validated computational properties for Li2FeCoO4, 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.
0.53–0.84 eV
Range across DFT structures
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.
0.074 eV/atom
Best (lowest) across sources
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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
17
3 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li2FeCoO4, 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. |
|---|---|---|---|---|---|
| P2/m (No. 10) | monoclinic | 0.84 | 0.0745 | -6.672 | 4.34 |
| I-4m2 (No. 119) | tetragonal | 0.00 | 0.0851 | -6.662 | 4.46 |
| C2/c (No. 15) | monoclinic | 0.53 | 0.1291 | -6.618 | 4.62 |
| R-3m (No. 166) | trigonal | 0.00 | 0.1403 | -6.607 | 4.73 |
| Imma (No. 74) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| I-4m2 (No. 119) | Tetragonal | — | — | — | 4.91 |
| I-4m2 (No. 119) | Tetragonal | — | — | — | 4.46 |
| P2/m (No. 10) | Monoclinic | — | — | — | 4.94 |
| P2/m (No. 10) | — | — | — | — | — |
| I-4m2 (No. 119) | Tetragonal | — | — | — | 4.80 |
| I-4m2 (No. 119) | — | — | — | — | — |
Uses
Applications
Where Li2FeCoO4 is used.
Lithium-ion battery researchEnergy storage materials development
Reference
Frequently Asked Questions
Common questions about Li2FeCoO4, answered from cross-validated data.
What is Li2FeCoO4?
This compound is a complex oxide containing lithium, iron, and cobalt. It is primarily investigated as a potential cathode material for advanced rechargeable battery systems.
More questions
What is Li2FeCoO4 used for?
Li2FeCoO4 is used in lithium-ion battery research and energy storage materials development.
What is the band gap of Li2FeCoO4?
Li2FeCoO4 has a DFT-computed band gap of 0.53–0.84 eV across 17 reported structures.
Is Li2FeCoO4 a metal, semiconductor, or insulator?
With a band gap up to 0.84 eV it is a semiconductor.
Is Li2FeCoO4 thermodynamically stable?
Li2FeCoO4 has a lowest energy above hull of 0.074 eV/atom (metastable).
What is the crystal structure of Li2FeCoO4?
The lowest-energy reported polymorph of Li2FeCoO4 is monoclinic symmetry, space group P2/m (No. 10).
What is the density of Li2FeCoO4?
The computed density of the ground-state structure of Li2FeCoO4 is 4.34 g/cm³.
How many polymorphs of Li2FeCoO4 are known?
17 structures of Li2FeCoO4 are reported across 3 databases, spanning 5 distinct space groups.
What elements does Li2FeCoO4 contain?
Li2FeCoO4 contains Co, Fe, Li, and O (4 elements).
Where does the data for Li2FeCoO4 come from?
Li2FeCoO4 data is cross-referenced from materials_project, jarvis, mpaloe.
Explore
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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