Li2TiFeO4
Li2TiFeO4 is a metastable, semiconducting titanate material investigated for use as an anode in electrochemical energy storage devices.
About Li2TiFeO4
Li2TiFeO4 is a complex titanate-based compound that functions as a semiconducting material. Its structural configuration and electronic properties make it a subject of interest for researchers investigating alternative anode chemistries for next-generation batteries. Due to its metastable nature, it offers unique pathways for lithium-ion interaction compared to more conventional oxide frameworks. The material is currently categorized within the broader family of titanate anodes, where its specific atomic arrangement is evaluated for electrochemical performance and long-term structural integrity under cycling conditions.
Key Properties
Cross-validated computational properties for Li2TiFeO4, 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 Li2TiFeO4, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 1.35 | 0.0366 | -7.567 | 3.90 |
| P1 (No. 1) | triclinic | 1.52 | 0.0367 | -7.567 | 3.90 |
| P1 (No. 1) | triclinic | 1.22 | 0.0386 | -7.565 | 3.88 |
| Pnma (No. 62) | orthorhombic | 1.78 | 0.0386 | -7.565 | 3.90 |
| C2/m (No. 12) | monoclinic | 1.63 | 0.0392 | -7.565 | 3.91 |
| C2/m (No. 12) | monoclinic | 1.34 | 0.0396 | -7.564 | 3.91 |
| P1 (No. 1) | triclinic | 1.63 | 0.0409 | -7.563 | 3.91 |
| C2 (No. 5) | monoclinic | 1.11 | 0.0410 | -7.563 | 3.92 |
| P1 (No. 1) | triclinic | 1.27 | 0.0422 | -7.562 | 3.91 |
| Cc (No. 9) | monoclinic | 1.17 | 0.0432 | -7.561 | 3.93 |
| C2/c (No. 15) | monoclinic | 1.40 | 0.0447 | -7.559 | 3.90 |
| P2/m (No. 10) | monoclinic | 0.92 | 0.0459 | -7.558 | 3.94 |
Applications
Where Li2TiFeO4 is used.
Frequently Asked Questions
Common questions about Li2TiFeO4, answered from cross-validated data.
What is Li2TiFeO4?
Li2TiFeO4 is a metastable, semiconducting titanate material investigated for use as an anode in electrochemical energy storage devices.
What is Li2TiFeO4 used for?
What is the band gap of Li2TiFeO4?
Is Li2TiFeO4 a metal, semiconductor, or insulator?
Is Li2TiFeO4 thermodynamically stable?
What is the crystal structure of Li2TiFeO4?
What is the density of Li2TiFeO4?
How many polymorphs of Li2TiFeO4 are known?
What elements does Li2TiFeO4 contain?
Where does the data for Li2TiFeO4 come from?
How It Compares
Within the titanate anodes class.
Within the diverse group of titanate anodes, Li2TiFeO4 occupies a niche position alongside well-characterized siblings like Li2TiO3 and Li2Ti3O7. While many titanates in this class are recognized for their robust structural stability, Li2TiFeO4 is distinguished by its metastable state, which differentiates its electrochemical behavior from the more thermodynamically stable members like Na2Ti3O7 or the spinel-structured Na4Ti5O12.
Related Compounds
Other Titanate Anodes 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.
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