LiTiFeO4
LiTiFeO4 is a semiconducting titanate compound investigated for its potential utility as an anode material in advanced battery systems.
About LiTiFeO4
LiTiFeO4 is a semiconducting complex oxide belonging to the titanate anode family. Its electronic structure and composition make it a subject of interest for researchers investigating alternative materials for battery electrodes, where balancing ionic conductivity with structural integrity is essential.
As a near-hull material, it is considered a prime candidate for experimental synthesis. The compound benefits from a significant body of structural data, suggesting a versatile framework that can accommodate various atomic arrangements while maintaining the stability required for electrochemical cycling.
Key Properties
Cross-validated computational properties for LiTiFeO4, aggregated across 2 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LiTiFeO4. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for LiTiFeO4, 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. |
|---|---|---|---|---|---|
| Imma (No. 74) | orthorhombic | 1.33 | 0.0235 | -8.056 | 3.81 |
| P4322 (No. 95) | tetragonal | 0.69 | 0.0332 | -2.413 | — |
| P4322 (No. 95) | tetragonal | 2.06 | 0.0344 | -8.045 | 3.88 |
| Cm (No. 8) | monoclinic | 2.02 | 0.0445 | -8.035 | 3.87 |
| Pnma (No. 62) | orthorhombic | 2.20 | 0.0465 | -8.033 | 3.73 |
| P4322 (No. 95) | tetragonal | 0.74 | 0.0489 | -2.397 | — |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0536 | -2.393 | — |
| Pnma (No. 62) | orthorhombic | 1.98 | 0.0620 | -8.017 | 4.05 |
| Cm (No. 8) | monoclinic | 1.57 | 0.0758 | -8.003 | 3.94 |
| Imm2 (No. 44) | orthorhombic | 1.39 | 0.0782 | -8.001 | 3.96 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0784 | -2.368 | — |
| Imm2 (No. 44) | orthorhombic | 1.04 | 0.0974 | -7.982 | 3.95 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiTiFeO4.
Applications
Where LiTiFeO4 is used.
Frequently Asked Questions
Common questions about LiTiFeO4, answered from cross-validated data.
What is LiTiFeO4?
LiTiFeO4 is a semiconducting titanate compound investigated for its potential utility as an anode material in advanced battery systems.
What is LiTiFeO4 used for?
What is the band gap of LiTiFeO4?
Is LiTiFeO4 a metal, semiconductor, or insulator?
Is LiTiFeO4 thermodynamically stable?
What is the crystal structure of LiTiFeO4?
What is the density of LiTiFeO4?
How many polymorphs of LiTiFeO4 are known?
How is LiTiFeO4 synthesized?
What elements does LiTiFeO4 contain?
Where does the data for LiTiFeO4 come from?
How It Compares
Within the titanate anodes class.
Within the diverse group of titanate anodes, LiTiFeO4 occupies a unique position compared to more conventional members like Li2TiO3. While many titanates are primarily explored for their lithium-insertion properties, the inclusion of iron in the lattice of LiTiFeO4 introduces distinct electronic characteristics that differentiate it from the simpler alkali-metal titanates such as Na2Ti3O7.
Related Compounds
Other Titanate Anodes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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