Li2TiNi2O5
Li2TiNi2O5 is a metastable semiconducting lithium transition-metal oxide investigated for its role in next-generation battery electrode research.
About Li2TiNi2O5
Li2TiNi2O5 belongs to the class of layered lithium transition-metal oxides, characterized by a complex arrangement of lithium, titanium, nickel, and oxygen atoms. It exhibits semiconducting electronic behavior, which is a critical factor for its potential integration into electrochemical energy storage systems.
As a metastable phase, this compound represents a unique structural configuration within the lithium-ion battery material landscape. Its existence across multiple reported structures highlights its scientific interest as researchers explore alternative cathode architectures beyond conventional transition-metal oxides.
Key Properties
Cross-validated computational properties for Li2TiNi2O5, 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 Li2TiNi2O5. 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 Li2TiNi2O5, 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 (No. 5) | monoclinic | 2.04 | 0.0395 | -7.038 | 4.75 |
| C2/c (No. 15) | monoclinic | 2.12 | 0.0453 | -7.032 | 4.79 |
| C2 (No. 5) | monoclinic | 2.11 | 0.0477 | -7.030 | 4.78 |
| C2 (No. 5) | monoclinic | 0.14 | 0.0482 | -1.982 | — |
| C2/c (No. 15) | monoclinic | 0.12 | 0.0548 | -1.975 | — |
| C2/c (No. 15) | monoclinic | 0.17 | 0.0743 | -1.955 | — |
| C2 (No. 5) | monoclinic | 0.00 | 0.0784 | -1.951 | — |
| C2/m (No. 12) | monoclinic | 0.69 | 0.1029 | -6.975 | 4.79 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.79 |
| C2 (No. 5) | monoclinic | — | — | — | 5.01 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.94 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.94 |
Applications
Where Li2TiNi2O5 is used.
Frequently Asked Questions
Common questions about Li2TiNi2O5, answered from cross-validated data.
What is Li2TiNi2O5?
Li2TiNi2O5 is a metastable semiconducting lithium transition-metal oxide investigated for its role in next-generation battery electrode research.
What is Li2TiNi2O5 used for?
What is the band gap of Li2TiNi2O5?
Is Li2TiNi2O5 a metal, semiconductor, or insulator?
Is Li2TiNi2O5 thermodynamically stable?
What is the crystal structure of Li2TiNi2O5?
What is the density of Li2TiNi2O5?
How many polymorphs of Li2TiNi2O5 are known?
What elements does Li2TiNi2O5 contain?
Where does the data for Li2TiNi2O5 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Compared to widely commercialized layered oxides like LiCoO2 and LiNiO2, Li2TiNi2O5 occupies a more specialized niche as a metastable candidate. While traditional materials like LiNiO2 are optimized for high-capacity cycling, this compound offers a distinct structural framework that differentiates it from the spinel-like behavior seen in LiMn2O4 or the layered complexity of Li2MnO3.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze Li2TiNi2O5 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →