Li2Ti3CoO8
Li2Ti3CoO8 is a stable, semiconducting layered oxide used in the study of advanced lithium-ion battery materials.
About Li2Ti3CoO8
Li2Ti3CoO8 is a complex layered lithium transition-metal oxide characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a structurally robust candidate for materials science investigations into ion-conducting frameworks.
This compound is of significant interest in the development of advanced battery materials, where its specific transition-metal arrangement influences electrochemical performance. Its existence across multiple structural databases highlights its importance as a model system for understanding stability in multi-component oxide lattices.
Key Properties
Cross-validated computational properties for Li2Ti3CoO8, 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 Li2Ti3CoO8. 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 Li2Ti3CoO8, 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. |
|---|---|---|---|---|---|
| P213 (No. 198) | cubic | 2.44 | 0.0000 | -8.284 | 3.80 |
| R3m (No. 160) | trigonal | 1.87 | 0.0353 | -8.249 | 3.81 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0413 | -2.733 | — |
| R-3m (No. 166) | trigonal | 1.00 | 0.0537 | -8.230 | 3.89 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0561 | -2.719 | — |
| P63mc (No. 186) | hexagonal | 1.73 | 0.0562 | -8.228 | 3.83 |
| Cm (No. 8) | monoclinic | 1.96 | 0.0567 | -8.227 | 3.83 |
| Pmc21 (No. 26) | orthorhombic | 1.98 | 0.0572 | -8.227 | 3.82 |
| R3m (No. 160) | trigonal | 0.52 | 0.0681 | -2.707 | — |
| P4332 (No. 212) | cubic | 0.00 | 0.1016 | -8.183 | 3.79 |
| P4332 (No. 212) | cubic | — | — | — | 3.89 |
| R-3m (No. 166) | trigonal | — | — | — | 4.08 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2Ti3CoO8.
Applications
Where Li2Ti3CoO8 is used.
Frequently Asked Questions
Common questions about Li2Ti3CoO8, answered from cross-validated data.
What is Li2Ti3CoO8?
Li2Ti3CoO8 is a stable, semiconducting layered oxide used in the study of advanced lithium-ion battery materials.
What is Li2Ti3CoO8 used for?
What is the band gap of Li2Ti3CoO8?
Is Li2Ti3CoO8 a metal, semiconductor, or insulator?
Is Li2Ti3CoO8 thermodynamically stable?
What is the crystal structure of Li2Ti3CoO8?
What is the density of Li2Ti3CoO8?
How many polymorphs of Li2Ti3CoO8 are known?
How is Li2Ti3CoO8 synthesized?
What elements does Li2Ti3CoO8 contain?
Where does the data for Li2Ti3CoO8 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse family of layered lithium transition-metal oxides, Li2Ti3CoO8 occupies a distinct niche compared to high-energy cathode materials like LiCoO2 or LiNiO2. While those siblings are primarily optimized for high-capacity lithium intercalation, Li2Ti3CoO8 offers a different structural complexity, serving as a stable alternative that helps researchers map the broader phase space of lithium-rich oxides alongside compounds like Li5Mn3O8 and Li3Mn4O8.
Related Compounds
Other Layered Lithium Transition-Metal Oxides 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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