LiTi2O4
lithium titanium oxide · lithium titanate spinel
LiTi2O4 is a thermodynamically stable, metallic titanate material widely studied for its potential as an anode in advanced energy storage devices.
About lithium titanium oxide
LiTi2O4 is a notable member of the titanate anode family, distinguished by its metallic electronic character. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration that has garnered significant attention in materials science research. Its ability to facilitate charge transport makes it an intriguing candidate for electrochemical applications.
With dozens of reported structures across various databases, this compound is one of the most extensively characterized materials in its class. Its stability and conductive nature provide a unique platform for studying ion insertion mechanisms, serving as a critical reference point for developing next-generation energy storage systems.
Key Properties
Cross-validated computational properties for lithium titanium oxide, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LiTi2O4. 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 LiTi2O4, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -3.063 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0000 | -3.069 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0000 | -8.602 | 3.74 |
| — | — | 0.00 | 0.0016 | -3.062 | — |
| Pmna (No. 53) | orthorhombic | 0.00 | 0.0144 | -3.055 | — |
| Pmna (No. 53) | orthorhombic | 0.00 | 0.0144 | -3.055 | — |
| P21/m (No. 11) | monoclinic | 0.00 | 0.0219 | -3.048 | — |
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.0259 | -8.576 | 3.98 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.0322 | -8.570 | 3.85 |
| — | — | 0.00 | 0.0400 | -3.023 | — |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0404 | -8.562 | 3.87 |
| P63mc (No. 186) | hexagonal | 0.00 | 0.0407 | -8.561 | 3.76 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiTi2O4.
Applications
Where lithium titanium oxide is used.
Frequently Asked Questions
Common questions about lithium titanium oxide, answered from cross-validated data.
What is LiTi2O4?
LiTi2O4 is a thermodynamically stable, metallic titanate material widely studied for its potential as an anode in advanced energy storage devices.
What is LiTi2O4 used for?
What is the band gap of LiTi2O4?
Is LiTi2O4 a metal, semiconductor, or insulator?
Is LiTi2O4 thermodynamically stable?
What is the crystal structure of LiTi2O4?
How many polymorphs of LiTi2O4 are known?
How is LiTi2O4 synthesized?
What elements does LiTi2O4 contain?
Where does the data for LiTi2O4 come from?
How It Compares
Within the titanate anodes class.
Unlike the insulating or semiconducting titanates such as Li2TiO3, LiTi2O4 stands out due to its inherent metallic behavior. While many other members of this class, including Na2Ti3O7 and Li2TiVO4, are primarily investigated for their structural frameworks during lithiation, LiTi2O4 is unique for its electronic conductivity, which distinguishes it from the more common dielectric titanates.
Related Compounds
Other Titanate Anodes in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
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