Li2TiFe3O8
Li2TiFe3O8 is a metastable, semiconducting titanate compound utilized in advanced electrochemical research for battery anode applications.
About Li2TiFe3O8
Li2TiFe3O8 is a complex titanate anode material characterized by its semiconducting electronic nature. As a metastable compound, it represents a specialized structural configuration within the broader family of lithium-based titanates, offering distinct pathways for ion transport and electrochemical activity.
This material is primarily investigated for its potential in next-generation battery architectures. Its structural complexity and electronic properties make it a subject of significant interest for researchers aiming to optimize anode performance and stability in high-capacity energy storage systems.
Key Properties
Cross-validated computational properties for Li2TiFe3O8, 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 Li2TiFe3O8. 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 Li2TiFe3O8, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.00 | 0.0242 | -2.048 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0242 | -2.048 | — |
| P63mc (No. 186) | hexagonal | 0.00 | 0.0291 | -2.043 | — |
| P-1 (No. 2) | triclinic | 0.21 | 0.0413 | -7.631 | 3.90 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0416 | -2.031 | — |
| P-1 (No. 2) | triclinic | 0.06 | 0.0439 | -7.628 | 3.90 |
| P1 (No. 1) | triclinic | 0.35 | 0.0460 | -7.626 | 3.91 |
| P63mc (No. 186) | hexagonal | 0.02 | 0.0460 | -2.026 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0464 | -7.626 | 3.91 |
| P63mc (No. 186) | hexagonal | 0.00 | 0.0551 | -7.617 | 4.06 |
| P21 (No. 4) | monoclinic | 0.00 | 0.0587 | -7.614 | 3.96 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0620 | -7.610 | 3.90 |
Applications
Where Li2TiFe3O8 is used.
Frequently Asked Questions
Common questions about Li2TiFe3O8, answered from cross-validated data.
What is Li2TiFe3O8?
Li2TiFe3O8 is a metastable, semiconducting titanate compound utilized in advanced electrochemical research for battery anode applications.
What is Li2TiFe3O8 used for?
What is the band gap of Li2TiFe3O8?
Is Li2TiFe3O8 a metal, semiconductor, or insulator?
Is Li2TiFe3O8 thermodynamically stable?
What is the crystal structure of Li2TiFe3O8?
What is the density of Li2TiFe3O8?
How many polymorphs of Li2TiFe3O8 are known?
What elements does Li2TiFe3O8 contain?
Where does the data for Li2TiFe3O8 come from?
How It Compares
Within the titanate anodes class.
Within the diverse class of titanate anodes, Li2TiFe3O8 occupies a niche position alongside chemically related compounds like Li2TiCr3O8 and Li2TiV3O8. While many titanates in this group are studied for their robust cycling capabilities, this iron-containing variant provides a unique electronic environment that differentiates its electrochemical behavior from simpler structures such as Li2TiO3.
Related Compounds
Other Titanate Anodes in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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