Li4TiO4
Li4TiO4 is a thermodynamically stable, wide-gap insulating titanate used primarily as a research material for investigating lithium-ion storage mechanisms.
About Li4TiO4
Li4TiO4 is a thermodynamically stable titanate that occupies a distinct position within the family of lithium-based anode materials. As a wide-gap insulating oxide, it represents a specialized structural configuration for lithium-ion storage, characterized by its presence on the convex hull of stability.
This compound is of significant interest in materials research due to its structural robustness and the fundamental insights it provides into lithium-titanium-oxygen chemistry. Its insulating nature necessitates careful consideration in electrochemical applications, where it serves as a subject of study for optimizing ion transport and structural integrity in energy storage devices.
Key Properties
Cross-validated computational properties for Li4TiO4, 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.
Reported Structures
Lowest-energy structures reported for Li4TiO4, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 4.56 | 0.0000 | -6.632 | 2.62 |
| P1 (No. 1) | triclinic | 3.32 | 0.0780 | -6.554 | 2.25 |
| Pc (No. 7) | monoclinic | 3.84 | 0.0794 | -6.553 | 2.27 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 2.50 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 2.60 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 2.58 |
| Cmcm (No. 63) | — | — | — | — | — |
Applications
Where Li4TiO4 is used.
Frequently Asked Questions
Common questions about Li4TiO4, answered from cross-validated data.
What is Li4TiO4?
Li4TiO4 is a thermodynamically stable, wide-gap insulating titanate used primarily as a research material for investigating lithium-ion storage mechanisms.
What is Li4TiO4 used for?
What is the band gap of Li4TiO4?
Is Li4TiO4 a metal, semiconductor, or insulator?
Is Li4TiO4 thermodynamically stable?
What is the crystal structure of Li4TiO4?
What is the density of Li4TiO4?
How many polymorphs of Li4TiO4 are known?
What elements does Li4TiO4 contain?
Where does the data for Li4TiO4 come from?
How It Compares
Within the titanate anodes class.
Within the diverse class of titanate anodes, Li4TiO4 is distinguished by its specific stoichiometry compared to more commonly studied members like Li2TiO3 or the layered Na2Ti3O7. While many titanates in this group are explored for their intercalation kinetics, Li4TiO4 stands out as a stable, insulating phase that offers a different structural framework for evaluating lithium mobility and phase stability relative to its more complex siblings like Li2TiVO4.
Related Compounds
Other Titanate Anodes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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