LiFe2O3
LiFe2O3 is a metastable, semiconducting iron-based oxide utilized in research regarding oxygen-evolution catalysis.
About LiFe2O3
LiFe2O3 is a semiconducting oxide that functions within the broader category of oxygen-evolution catalysts. As a metastable phase, it represents a complex arrangement of lithium, iron, and oxygen atoms that has been characterized across multiple structural databases. Its electronic properties make it a subject of interest for researchers studying catalytic surface reactions.
This compound is significant for its potential utility in electrochemical energy conversion processes where oxygen production is a key step. By leveraging its semiconducting nature, scientists explore how the iron-based framework can facilitate charge transfer during catalytic cycles, contributing to the ongoing development of efficient and sustainable energy materials.
Key Properties
Cross-validated computational properties for LiFe2O3, 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 LiFe2O3, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 1.56 | 0.0273 | -7.379 | 4.63 |
| C2/m (No. 12) | monoclinic | 1.54 | 0.0429 | -7.363 | 4.63 |
| Cm (No. 8) | monoclinic | 0.75 | 0.0601 | -7.346 | 4.56 |
| Cc (No. 9) | monoclinic | 1.08 | 0.0662 | -7.810 | 4.18 |
| P1 (No. 1) | triclinic | 0.03 | 0.0667 | -7.339 | 4.58 |
| P-1 (No. 2) | triclinic | 0.91 | 0.0681 | -7.808 | 4.16 |
| P1 (No. 1) | triclinic | 0.88 | 0.0708 | -7.805 | 4.25 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0941 | -7.312 | 4.68 |
| P2 (No. 3) | monoclinic | 0.49 | 0.1432 | -7.733 | 4.22 |
| P2 (No. 3) | monoclinic | 0.75 | 0.1745 | -7.701 | 3.91 |
| P1 (No. 1) | triclinic | 1.30 | 0.2039 | -7.672 | 4.49 |
| P1 (No. 1) | triclinic | 1.13 | 0.2210 | -7.655 | 4.48 |
Applications
Where LiFe2O3 is used.
Frequently Asked Questions
Common questions about LiFe2O3, answered from cross-validated data.
What is LiFe2O3?
LiFe2O3 is a metastable, semiconducting iron-based oxide utilized in research regarding oxygen-evolution catalysis.
What is LiFe2O3 used for?
What is the band gap of LiFe2O3?
Is LiFe2O3 a metal, semiconductor, or insulator?
Is LiFe2O3 thermodynamically stable?
What is the crystal structure of LiFe2O3?
What is the density of LiFe2O3?
How many polymorphs of LiFe2O3 are known?
What elements does LiFe2O3 contain?
Where does the data for LiFe2O3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxide oxygen-evolution catalysts, LiFe2O3 occupies a distinct niche compared to more common battery materials like LiCoO2 or LiMn2O4. While compounds such as LaMnO3 or BiFeO3 are frequently studied for their stable perovskite-based structures, the metastable nature of LiFe2O3 offers a different structural landscape for investigating catalytic activity, setting it apart from the highly stable binary oxides like NiO.
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).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
Analyze LiFe2O3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →