Li2Ti3O7
Li2Ti3O7 is a semiconducting lithium titanate compound primarily investigated for its potential utility as an anode material in electrochemical energy storage devices.
About Li2Ti3O7
Li2Ti3O7 is a semiconducting lithium titanate that functions as an anode material in electrochemical systems. Its near-hull thermodynamic stability suggests it is a viable candidate for experimental synthesis and structural characterization within the broader family of lithium-based titanates.
This material is of significant interest for energy storage applications where structural integrity and electronic conductivity are critical. Its ability to host lithium ions makes it a subject of ongoing investigation for next-generation battery architectures.
Key Properties
Cross-validated computational properties for Li2Ti3O7, 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 Li2Ti3O7. 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 Li2Ti3O7, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 2.98 | 0.0154 | -8.408 | 3.43 |
| C2/c (No. 15) | monoclinic | 2.49 | 0.0528 | -8.371 | 3.33 |
| P21/m (No. 11) | monoclinic | 2.87 | 0.0635 | -8.360 | 3.26 |
| C2/c (No. 15) | monoclinic | 2.50 | 0.0722 | -2.994 | — |
| P21/m (No. 11) | monoclinic | — | — | — | 3.39 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.47 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.33 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.39 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.33 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.33 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.44 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.26 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2Ti3O7.
Applications
Where Li2Ti3O7 is used.
Frequently Asked Questions
Common questions about Li2Ti3O7, answered from cross-validated data.
What is Li2Ti3O7?
Li2Ti3O7 is a semiconducting lithium titanate compound primarily investigated for its potential utility as an anode material in electrochemical energy storage devices.
What is Li2Ti3O7 used for?
What is the band gap of Li2Ti3O7?
Is Li2Ti3O7 a metal, semiconductor, or insulator?
Is Li2Ti3O7 thermodynamically stable?
What is the crystal structure of Li2Ti3O7?
What is the density of Li2Ti3O7?
How many polymorphs of Li2Ti3O7 are known?
How is Li2Ti3O7 synthesized?
What elements does Li2Ti3O7 contain?
Where does the data for Li2Ti3O7 come from?
How It Compares
Within the titanate anodes class.
Within the class of titanate anodes, Li2Ti3O7 occupies a distinct structural niche compared to well-known materials like Li2TiO3 or Na2Ti3O7. While many titanates are extensively utilized in commercial battery systems, this specific stoichiometry offers a unique framework for ion diffusion and electronic transport, distinguishing it from the more common sodium-based or mixed-metal titanate variants.
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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