Li3FeO3
Lithium iron oxide is a ceramic material primarily investigated for its electrochemical properties. It is studied as a potential cathode material for advanced battery systems due to its ability to facilitate ion transport.
Overview
Key Properties
Cross-validated computational properties for Li3FeO3, 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.
0.27–2.34 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.
0.046 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.
20
3 databases, 12 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li3FeO3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.05 | 0.0457 | -6.117 | 2.83 |
| P21/c (No. 14) | monoclinic | 2.34 | 0.0687 | -6.094 | 2.78 |
| C2/c (No. 15) | monoclinic | 0.27 | 0.0692 | -6.426 | 3.08 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0697 | -6.426 | 3.07 |
| C2/c (No. 15) | monoclinic | 0.00 | 0.0697 | -6.426 | 3.02 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0700 | -6.426 | 3.07 |
| P1 (No. 1) | triclinic | 0.00 | 0.0714 | -6.424 | 3.07 |
| C2 (No. 5) | monoclinic | 0.00 | 0.0728 | -6.423 | 3.08 |
| P42/mnm (No. 136) | tetragonal | 1.91 | 0.0735 | -6.089 | 2.88 |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0744 | -6.421 | 3.09 |
| Cmmm (No. 65) | orthorhombic | 1.52 | 0.0780 | -6.085 | 2.85 |
| P-1 (No. 2) | triclinic | 0.39 | 0.0782 | -6.418 | 2.99 |
Uses
Applications
Where Li3FeO3 is used.
Battery researchElectrochemical energy storage development
Reference
Frequently Asked Questions
Common questions about Li3FeO3, answered from cross-validated data.
What is Li3FeO3?
Lithium iron oxide is a ceramic material primarily investigated for its electrochemical properties. It is studied as a potential cathode material for advanced battery systems due to its ability to facilitate ion transport.
More questions
What is Li3FeO3 used for?
Li3FeO3 is used in battery research and electrochemical energy storage development.
What is the band gap of Li3FeO3?
Li3FeO3 has a DFT-computed band gap of 0.27–2.34 eV across 20 reported structures.
Is Li3FeO3 a metal, semiconductor, or insulator?
With a band gap up to 2.34 eV it is a semiconductor.
Is Li3FeO3 thermodynamically stable?
Li3FeO3 has a lowest energy above hull of 0.046 eV/atom (metastable).
What is the crystal structure of Li3FeO3?
The lowest-energy reported polymorph of Li3FeO3 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Li3FeO3?
The computed density of the ground-state structure of Li3FeO3 is 2.83 g/cm³.
How many polymorphs of Li3FeO3 are known?
20 structures of Li3FeO3 are reported across 3 databases, spanning 12 distinct space groups.
What elements does Li3FeO3 contain?
Li3FeO3 contains Fe, Li, and O (3 elements).
Where does the data for Li3FeO3 come from?
Li3FeO3 data is cross-referenced from materials_project, jarvis, mpaloe.
Explore
Related Compounds
Other Oxide Oxygen-Evolution Catalysts 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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