LiTiCoO4
LiTiCoO4 is a semiconducting, metastable layered oxide containing lithium, titanium, and cobalt used in materials science research.
About LiTiCoO4
LiTiCoO4 belongs to the class of layered lithium transition-metal oxides, exhibiting semiconducting electronic behavior. As a metastable phase, it represents a complex structural arrangement of lithium, titanium, cobalt, and oxygen atoms that is of significant interest for fundamental solid-state chemistry studies.
This compound is primarily utilized in materials science research to explore the electrochemical potential of mixed-metal oxides. Its unique composition allows researchers to investigate how substituting transition metals within a layered framework influences ionic mobility and structural stability in energy storage applications.
Key Properties
Cross-validated computational properties for LiTiCoO4, 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 LiTiCoO4. 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 LiTiCoO4, 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. |
|---|---|---|---|---|---|
| I212121 (No. 24) | orthorhombic | 0.67 | 0.0194 | -2.349 | — |
| Imma (No. 74) | orthorhombic | 1.90 | 0.0617 | -7.686 | 3.93 |
| C2/m (No. 12) | monoclinic | 0.73 | 0.0683 | -7.680 | 3.99 |
| C2/c (No. 15) | monoclinic | 1.82 | 0.0703 | -7.678 | 3.94 |
| P4322 (No. 95) | tetragonal | 0.94 | 0.0806 | -7.667 | 4.04 |
| P4322 (No. 95) | tetragonal | 0.00 | 0.1641 | -2.204 | — |
| P4322 (No. 95) | tetragonal | 0.00 | 0.1643 | -2.204 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 4.29 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.99 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.46 |
| P4322 (No. 95) | tetragonal | — | — | — | 4.04 |
| Imma (No. 74) | orthorhombic | — | — | — | 4.28 |
Applications
Where LiTiCoO4 is used.
Frequently Asked Questions
Common questions about LiTiCoO4, answered from cross-validated data.
What is LiTiCoO4?
LiTiCoO4 is a semiconducting, metastable layered oxide containing lithium, titanium, and cobalt used in materials science research.
What is LiTiCoO4 used for?
What is the band gap of LiTiCoO4?
Is LiTiCoO4 a metal, semiconductor, or insulator?
Is LiTiCoO4 thermodynamically stable?
What is the crystal structure of LiTiCoO4?
What is the density of LiTiCoO4?
How many polymorphs of LiTiCoO4 are known?
What elements does LiTiCoO4 contain?
Where does the data for LiTiCoO4 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
While LiTiCoO4 is a metastable member of the layered lithium transition-metal oxide family, it contrasts with the highly stable and commercially ubiquitous LiCoO2. Unlike the well-characterized LiMn2O4, this compound is less common in industrial settings, serving instead as a specialized subject for structural analysis and comparative studies within the broader oxide class.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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