Li2TiO3
Lithium metatitanate · LTO
Lithium metatitanate is a stable, insulating ceramic titanate primarily utilized in nuclear fusion technology and as a precursor for advanced battery materials.
About Lithium metatitanate
Lithium metatitanate is a robust, wide-band-gap insulating ceramic that occupies a significant position within the titanate material class. Its inherent thermodynamic stability makes it a reliable candidate for high-temperature environments where structural integrity and chemical consistency are paramount. Due to its well-documented structural diversity, it serves as a foundational material for research into lithium-ion mobility and solid-state electrolyte development. Beyond its electrochemical utility, the compound is highly valued in nuclear engineering for its role in tritium breeding modules. Its ability to withstand extreme thermal conditions while maintaining a stable crystal lattice ensures its continued relevance in both energy storage and specialized industrial applications.
Key Properties
Cross-validated computational properties for Lithium metatitanate, 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 Li2TiO3. 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 Li2TiO3, 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. |
|---|---|---|---|---|---|
| — | — | 3.21 | 0.0000 | -2.824 | — |
| C2/c (No. 15) | monoclinic | 3.03 | 0.0000 | -7.408 | 3.46 |
| Immm (No. 71) | orthorhombic | 2.17 | 0.0000 | -2.868 | — |
| — | — | 3.00 | 0.0021 | -2.822 | — |
| C2/c (No. 15) | monoclinic | 2.40 | 0.0049 | -7.403 | 3.55 |
| C2/c (No. 15) | monoclinic | 2.50 | 0.0128 | -2.856 | — |
| — | — | 2.56 | 0.0131 | -2.811 | — |
| Immm (No. 71) | orthorhombic | 2.07 | 0.0237 | -7.385 | 3.42 |
| C2/c (No. 15) | monoclinic | 2.26 | 0.0343 | -7.374 | 3.32 |
| — | — | 3.87 | 0.0559 | -2.768 | — |
| — | — | 2.32 | 0.1142 | -2.710 | — |
| P-1 (No. 2) | triclinic | 1.57 | 0.1558 | -7.252 | 3.41 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2TiO3.
Applications
Where Lithium metatitanate is used.
Frequently Asked Questions
Common questions about Lithium metatitanate, answered from cross-validated data.
What is Li2TiO3?
Lithium metatitanate is a stable, insulating ceramic titanate primarily utilized in nuclear fusion technology and as a precursor for advanced battery materials.
What is Li2TiO3 used for?
What is the band gap of Li2TiO3?
Is Li2TiO3 a metal, semiconductor, or insulator?
Is Li2TiO3 thermodynamically stable?
What is the crystal structure of Li2TiO3?
What is the density of Li2TiO3?
How many polymorphs of Li2TiO3 are known?
How is Li2TiO3 synthesized?
What elements does Li2TiO3 contain?
Where does the data for Li2TiO3 come from?
How It Compares
Within the titanate anodes class.
Within the diverse family of titanate anodes, Li2TiO3 stands out for its superior thermodynamic stability compared to more complex variants like Li2TiV3O8 or Li2TiVO4, which often exhibit more intricate redox behaviors. While materials like Na2Ti3O7 are frequently explored for their specific intercalation kinetics in sodium-ion systems, Li2TiO3 remains a benchmark for lithium-based ceramic stability, offering a more predictable structural profile than the highly variable Na4Ti5O12.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
Analyze Li2TiO3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →