LiLaTi2O6
LiLaTi2O6 is a metastable, semiconducting titanate material investigated for its potential utility as an anode in energy storage devices.
About LiLaTi2O6
LiLaTi2O6 is a semiconducting titanate belonging to the class of materials explored for anode applications. Its composition, incorporating lanthanum alongside lithium and titanium, contributes to a unique structural framework that is characterized as metastable, reflecting the complex energy landscape of these mixed-metal oxides.
This compound is of significant interest to researchers investigating novel electrode materials for electrochemical energy storage. By leveraging its semiconducting nature, scientists aim to optimize charge transport and structural stability during the cycling processes inherent in battery technology.
Key Properties
Cross-validated computational properties for LiLaTi2O6, 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 LiLaTi2O6. 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 LiLaTi2O6, 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. |
|---|---|---|---|---|---|
| — | — | 2.02 | 0.0442 | -3.257 | — |
| P2/c (No. 13) | monoclinic | 1.68 | 0.0623 | -8.672 | 4.68 |
| Fm-3m (No. 225) | cubic | 1.79 | 0.0960 | -3.225 | — |
| Fm-3m (No. 225) | cubic | 1.77 | 0.1192 | -8.615 | 4.76 |
| P2/c (No. 13) | monoclinic | — | — | — | 4.91 |
| Fm-3m (No. 225) | cubic | — | — | — | 4.76 |
| P2/c (No. 13) | monoclinic | — | — | — | 4.68 |
| P2/c (No. 13) | monoclinic | — | — | — | 4.79 |
| Fm-3m (No. 225) | cubic | — | — | — | 4.95 |
| Fm-3m (No. 225) | cubic | — | — | — | 4.85 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiLaTi2O6.
Applications
Where LiLaTi2O6 is used.
Frequently Asked Questions
Common questions about LiLaTi2O6, answered from cross-validated data.
What is LiLaTi2O6?
LiLaTi2O6 is a metastable, semiconducting titanate material investigated for its potential utility as an anode in energy storage devices.
What is LiLaTi2O6 used for?
What is the band gap of LiLaTi2O6?
Is LiLaTi2O6 a metal, semiconductor, or insulator?
Is LiLaTi2O6 thermodynamically stable?
What is the crystal structure of LiLaTi2O6?
What is the density of LiLaTi2O6?
How many polymorphs of LiLaTi2O6 are known?
How is LiLaTi2O6 synthesized?
What elements does LiLaTi2O6 contain?
Where does the data for LiLaTi2O6 come from?
How It Compares
Within the titanate anodes class.
Within the diverse family of titanate anodes, LiLaTi2O6 occupies a distinct niche compared to more common lithium-based variants like Li2TiO3. While many titanates in this class focus on simple lithium-titanium-oxygen stoichiometry, the inclusion of lanthanum in LiLaTi2O6 introduces structural complexity that differentiates its electrochemical behavior from the simpler binary or ternary oxides.
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)
- 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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