Li3TiNi3O8
Li3TiNi3O8 is a semiconducting, metastable layered oxide containing lithium, titanium, and nickel used in advanced battery materials research.
About Li3TiNi3O8
Li3TiNi3O8 is a complex layered lithium transition-metal oxide that exhibits semiconducting electronic behavior. As a metastable phase, it represents a unique structural arrangement within the broader family of lithium-based oxides, offering researchers a distinct platform for studying ion mobility and structural stability.
This compound is primarily investigated for its potential in electrochemical energy storage applications. Its specific composition, incorporating both titanium and nickel, allows for intricate tuning of its electronic properties, making it a subject of interest for those developing next-generation battery electrode materials.
Key Properties
Cross-validated computational properties for Li3TiNi3O8, 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 Li3TiNi3O8, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 0.46 | 0.0350 | -6.591 | 4.35 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0357 | -6.590 | 4.34 |
| P-1 (No. 2) | triclinic | 0.30 | 0.0362 | -6.590 | 4.34 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0369 | -6.589 | 4.33 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.33 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.60 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.34 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.48 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.49 |
| C2/m (No. 12) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.61 |
| C2/m (No. 12) | — | — | — | — | — |
Applications
Where Li3TiNi3O8 is used.
Frequently Asked Questions
Common questions about Li3TiNi3O8, answered from cross-validated data.
What is Li3TiNi3O8?
Li3TiNi3O8 is a semiconducting, metastable layered oxide containing lithium, titanium, and nickel used in advanced battery materials research.
What is Li3TiNi3O8 used for?
What is the band gap of Li3TiNi3O8?
Is Li3TiNi3O8 a metal, semiconductor, or insulator?
Is Li3TiNi3O8 thermodynamically stable?
What is the crystal structure of Li3TiNi3O8?
What is the density of Li3TiNi3O8?
How many polymorphs of Li3TiNi3O8 are known?
What elements does Li3TiNi3O8 contain?
Where does the data for Li3TiNi3O8 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse landscape of layered lithium transition-metal oxides, Li3TiNi3O8 occupies a specialized niche compared to more conventional, widely utilized compounds like LiCoO2 or LiNiO2. While those siblings are foundational benchmarks for commercial battery technology, Li3TiNi3O8 serves as a more experimental, metastable alternative that highlights the structural flexibility possible when mixing multiple transition metals within the oxide framework.
Related Compounds
Other Layered Lithium Transition-Metal Oxides 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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