LiNbNiO4
LiNbNiO4 is a stable, wide-gap insulating layered oxide that serves as a research material for exploring new lithium-based electrochemical systems.
About LiNbNiO4
LiNbNiO4 belongs to the class of layered lithium transition-metal oxides, a group of materials central to the development of modern electrochemical energy storage. As a wide-gap insulator, it exhibits distinct electronic properties that differentiate it from the more conductive metallic oxides typically utilized in battery cathodes.
This compound is characterized by its near-hull thermodynamic stability, suggesting that it is a viable candidate for experimental synthesis and structural characterization. Its presence in multiple materials databases highlights its growing importance as researchers explore novel chemical spaces within the layered oxide framework.
Key Properties
Cross-validated computational properties for LiNbNiO4, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LiNbNiO4. 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 LiNbNiO4, 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. |
|---|---|---|---|---|---|
| P4322 (No. 95) | tetragonal | 3.43 | 0.0185 | -7.770 | 4.68 |
| Imma (No. 74) | orthorhombic | 1.62 | 0.0667 | -7.721 | 4.56 |
| P4322 (No. 95) | tetragonal | 1.09 | 0.0765 | -2.074 | — |
| Imma (No. 74) | orthorhombic | 0.53 | 0.1076 | -2.043 | — |
| Imma (No. 74) | orthorhombic | — | — | — | 4.79 |
| P4322 (No. 95) | tetragonal | — | — | — | 4.93 |
| Imma (No. 74) | orthorhombic | — | — | — | 4.56 |
| P4322 (No. 95) | tetragonal | — | — | — | 4.82 |
| P4322 (No. 95) | tetragonal | — | — | — | 4.68 |
| Imma (No. 74) | orthorhombic | — | — | — | 4.67 |
Applications
Where LiNbNiO4 is used.
Frequently Asked Questions
Common questions about LiNbNiO4, answered from cross-validated data.
What is LiNbNiO4?
LiNbNiO4 is a stable, wide-gap insulating layered oxide that serves as a research material for exploring new lithium-based electrochemical systems.
What is LiNbNiO4 used for?
What is the band gap of LiNbNiO4?
Is LiNbNiO4 a metal, semiconductor, or insulator?
Is LiNbNiO4 thermodynamically stable?
What is the crystal structure of LiNbNiO4?
What is the density of LiNbNiO4?
How many polymorphs of LiNbNiO4 are known?
What elements does LiNbNiO4 contain?
Where does the data for LiNbNiO4 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Unlike the widely commercialized LiCoO2 or LiNiO2, which are prized for their high capacity and metallic conductivity, LiNbNiO4 occupies a niche as a wider-gap material. Its structural complexity and stability profile suggest it may serve as a functional additive or a model system for understanding ion transport in insulating layered oxides compared to the more common LiMn2O4 or LiMnO2.
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.
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