Li2TiNiO4
Li2TiNiO4 is a metastable, semiconducting layered oxide containing lithium, titanium, nickel, and oxygen, primarily studied for its potential in electrochemical energy storage applications.
About Li2TiNiO4
Li2TiNiO4 belongs to the class of layered lithium transition-metal oxides, characterized by its semiconducting electronic nature. As a metastable compound, it represents a complex structural arrangement of lithium, titanium, nickel, and oxygen atoms that is of significant interest for fundamental materials science research.
This compound is primarily studied within the context of electrochemical energy storage. Its unique composition allows researchers to investigate ion transport and structural stability, providing insights into the design of next-generation battery electrode materials.
Key Properties
Cross-validated computational properties for Li2TiNiO4, 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 Li2TiNiO4. 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 Li2TiNiO4, 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. |
|---|---|---|---|---|---|
| P2/m (No. 10) | monoclinic | 0.69 | 0.0266 | -2.318 | — |
| P2/m (No. 10) | monoclinic | 1.64 | 0.0348 | -7.167 | 4.15 |
| Imma (No. 74) | orthorhombic | 1.60 | 0.0350 | -7.167 | 4.17 |
| P2/m (No. 10) | monoclinic | 0.70 | 0.0484 | -2.296 | — |
| Imma (No. 74) | orthorhombic | 0.67 | 0.0491 | -2.295 | — |
| P2/m (No. 10) | monoclinic | — | — | — | 4.15 |
| P2/m (No. 10) | monoclinic | — | — | — | 4.36 |
| P2/m (No. 10) | monoclinic | — | — | — | 4.27 |
| Imma (No. 74) | orthorhombic | — | — | — | 4.27 |
| Imma (No. 74) | orthorhombic | — | — | — | 4.36 |
| Imma (No. 74) | orthorhombic | — | — | — | 4.17 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2TiNiO4.
Applications
Where Li2TiNiO4 is used.
Frequently Asked Questions
Common questions about Li2TiNiO4, answered from cross-validated data.
What is Li2TiNiO4?
Li2TiNiO4 is a metastable, semiconducting layered oxide containing lithium, titanium, nickel, and oxygen, primarily studied for its potential in electrochemical energy storage applications.
What is Li2TiNiO4 used for?
What is the band gap of Li2TiNiO4?
Is Li2TiNiO4 a metal, semiconductor, or insulator?
Is Li2TiNiO4 thermodynamically stable?
What is the crystal structure of Li2TiNiO4?
How many polymorphs of Li2TiNiO4 are known?
How is Li2TiNiO4 synthesized?
What elements does Li2TiNiO4 contain?
Where does the data for Li2TiNiO4 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse family of layered lithium transition-metal oxides, Li2TiNiO4 occupies a distinct position compared to more conventional, highly stable cathode materials like LiCoO2 or LiNiO2. While those siblings are widely utilized for their robust cycling performance, Li2TiNiO4 represents a more complex, metastable phase that challenges existing models of structural evolution in lithium-rich oxide systems.
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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