Li2TiCuO4
Li2TiCuO4 is a metastable, semiconducting quaternary titanate designed for use as an anode material in electrochemical energy storage devices.
About Li2TiCuO4
Li2TiCuO4 is a complex quaternary oxide belonging to the class of titanate anodes. As a semiconducting material, it offers distinct electronic properties that distinguish it from more conventional insulating or metallic oxide counterparts, making it a subject of interest for electrochemical research. Its metastable nature suggests a high degree of structural sensitivity, which is a critical factor when designing materials for long-term cycling stability in energy storage applications. The compound has been extensively characterized in structural databases, reflecting its significance in the ongoing search for high-performance battery electrode materials. By balancing transition metal chemistry with lithium mobility, this titanate provides a unique platform for investigating ion transport mechanisms within a rigid oxide framework.
Key Properties
Cross-validated computational properties for Li2TiCuO4, 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 Li2TiCuO4, 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. |
|---|---|---|---|---|---|
| Imma (No. 74) | orthorhombic | 0.11 | 0.0875 | -6.835 | 4.09 |
| I-4m2 (No. 119) | tetragonal | 0.00 | 0.0970 | -6.826 | 4.23 |
| P2/m (No. 10) | monoclinic | 0.00 | 0.1208 | -6.802 | 4.25 |
| I-4m2 (No. 119) | — | — | — | — | — |
| Imma (No. 74) | — | — | — | — | — |
| I-4m2 (No. 119) | Tetragonal | — | — | — | 4.23 |
| Imma (No. 74) | Orthorhombic | — | — | — | 4.09 |
| I-4m2 (No. 119) | Tetragonal | — | — | — | 4.35 |
| P2/m (No. 10) | Monoclinic | — | — | — | 4.25 |
| I-4m2 (No. 119) | Tetragonal | — | — | — | 4.44 |
| Imma (No. 74) | Orthorhombic | — | — | — | 4.21 |
| Imma (No. 74) | Orthorhombic | — | — | — | 4.31 |
Applications
Where Li2TiCuO4 is used.
Frequently Asked Questions
Common questions about Li2TiCuO4, answered from cross-validated data.
What is Li2TiCuO4?
Li2TiCuO4 is a metastable, semiconducting quaternary titanate designed for use as an anode material in electrochemical energy storage devices.
What is Li2TiCuO4 used for?
What is the band gap of Li2TiCuO4?
Is Li2TiCuO4 a metal, semiconductor, or insulator?
Is Li2TiCuO4 thermodynamically stable?
What is the crystal structure of Li2TiCuO4?
What is the density of Li2TiCuO4?
How many polymorphs of Li2TiCuO4 are known?
What elements does Li2TiCuO4 contain?
Where does the data for Li2TiCuO4 come from?
How It Compares
Within the titanate anodes class.
Within the broader family of titanate anodes, Li2TiCuO4 occupies a specialized niche compared to more common members like Li2TiO3. While Li2TiO3 is widely recognized for its structural robustness and stability, Li2TiCuO4 introduces copper into the lattice, which alters the electronic landscape and electrochemical potential relative to the parent titanate structures. This substitution strategy is a common theme in the class, similar to how Li2TiVO4 or Li2TiFeO4 leverage different transition metal configurations to tune the redox activity and conductivity of the anode material.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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