Li2Ti2O5
Li2Ti2O5 is a metastable lithium titanate compound being researched for its potential use as an anode material in advanced battery technologies.
About Li2Ti2O5
Li2Ti2O5 is a metastable inorganic compound belonging to the titanate anode class. As a wide-band-gap insulator, it represents a specialized structural configuration within the lithium-titanium-oxygen system, drawing interest for its unique electrochemical potential in battery research.
The material is primarily investigated for its role in next-generation energy storage devices. Its metastable nature makes it a subject of significant interest for researchers looking to stabilize specific crystalline phases that may offer distinct advantages over more common, thermodynamically stable titanates.
Key Properties
Cross-validated computational properties for Li2Ti2O5, 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 Li2Ti2O5. 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 Li2Ti2O5, 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. |
|---|---|---|---|---|---|
| Ccc2 (No. 37) | orthorhombic | 3.74 | 0.0289 | -8.056 | 2.46 |
| Pbcn (No. 60) | orthorhombic | 3.76 | 0.0371 | -8.048 | 2.53 |
| — | — | 3.27 | 0.0443 | -2.925 | — |
| P21/c (No. 14) | monoclinic | 3.72 | 0.0574 | -8.028 | 2.54 |
| — | — | 3.69 | 0.0586 | -2.910 | — |
| — | — | 3.13 | 0.0755 | -2.894 | — |
| Ccc2 (No. 37) | orthorhombic | 3.79 | 0.0949 | -2.905 | — |
| — | — | 1.62 | 0.2439 | -2.725 | — |
| — | — | 0.00 | 1.0399 | -1.929 | — |
| Ccc2 (No. 37) | orthorhombic | — | — | — | 2.56 |
| Ccc2 (No. 37) | orthorhombic | — | — | — | 2.50 |
| Ccc2 (No. 37) | orthorhombic | — | — | — | 2.46 |
Applications
Where Li2Ti2O5 is used.
Frequently Asked Questions
Common questions about Li2Ti2O5, answered from cross-validated data.
What is Li2Ti2O5?
Li2Ti2O5 is a metastable lithium titanate compound being researched for its potential use as an anode material in advanced battery technologies.
What is Li2Ti2O5 used for?
What is the band gap of Li2Ti2O5?
Is Li2Ti2O5 a metal, semiconductor, or insulator?
Is Li2Ti2O5 thermodynamically stable?
What is the crystal structure of Li2Ti2O5?
What is the density of Li2Ti2O5?
How many polymorphs of Li2Ti2O5 are known?
What elements does Li2Ti2O5 contain?
Where does the data for Li2Ti2O5 come from?
How It Compares
Within the titanate anodes class.
Within the broader family of titanate anodes, Li2Ti2O5 occupies a niche position compared to more established members like Li2TiO3. While many of its siblings, such as Li2Ti3O7 or the vanadium-doped Li2TiVO4, are frequently evaluated for their structural robustness and rate capability, Li2Ti2O5 is distinguished by its metastable phase, which offers a different structural pathway for ion intercalation.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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