Li2FeO3
Lithium iron oxide is a ceramic material primarily investigated for its electrochemical properties. It is studied as a potential electrode material for advanced energy storage systems.
Overview
Key Properties
Cross-validated computational properties for Li2FeO3, 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.
0.07–1.03 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
12
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li2FeO3, 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. |
|---|---|---|---|---|---|
| C2 (No. 5) | monoclinic | 0.09 | 0.0000 | -6.400 | 3.63 |
| P-1 (No. 2) | triclinic | 0.07 | 0.0008 | -6.399 | 3.86 |
| C2/m (No. 12) | monoclinic | 1.03 | 0.0035 | -6.396 | 3.86 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0578 | -6.342 | 3.82 |
| Pnna (No. 52) | orthorhombic | 0.00 | 0.0669 | -6.333 | 3.65 |
| C2/m (No. 12) | — | — | — | — | — |
| Pnna (No. 52) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| C2 (No. 5) | Monoclinic | — | — | — | 3.63 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.91 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.80 |
Uses
Applications
Where Li2FeO3 is used.
Lithium-ion battery researchElectrochemical energy storage development
Reference
Frequently Asked Questions
Common questions about Li2FeO3, answered from cross-validated data.
What is Li2FeO3?
Lithium iron oxide is a ceramic material primarily investigated for its electrochemical properties. It is studied as a potential electrode material for advanced energy storage systems.
More questions
What is Li2FeO3 used for?
Li2FeO3 is used in lithium-ion battery research and electrochemical energy storage development.
What is the band gap of Li2FeO3?
Li2FeO3 has a DFT-computed band gap of 0.07–1.03 eV across 12 reported structures.
Is Li2FeO3 a metal, semiconductor, or insulator?
With a band gap up to 1.03 eV it is a semiconductor.
Is Li2FeO3 thermodynamically stable?
Yes — Li2FeO3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Li2FeO3?
The lowest-energy reported polymorph of Li2FeO3 is monoclinic symmetry, space group C2 (No. 5).
What is the density of Li2FeO3?
The computed density of the ground-state structure of Li2FeO3 is 3.63 g/cm³.
How many polymorphs of Li2FeO3 are known?
12 structures of Li2FeO3 are reported across 3 databases, spanning 4 distinct space groups.
What elements does Li2FeO3 contain?
Li2FeO3 contains Fe, Li, and O (3 elements).
Where does the data for Li2FeO3 come from?
Li2FeO3 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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