La2NiO4
lanthanum nickelate · LNO
La2NiO4 is a semiconducting lanthanum nickel oxide used primarily as a catalyst for oxygen-evolution reactions in electrochemical systems.
About lanthanum nickelate
La2NiO4 is a semiconducting oxide that functions as a key material in the field of oxygen-evolution catalysis. Its unique electronic configuration and metastable nature make it a subject of significant interest for researchers aiming to optimize catalytic efficiency in electrochemical devices. The material is characterized by a high degree of structural diversity, as evidenced by the numerous reported configurations found in scientific databases. This versatility allows it to be tuned for specific catalytic environments, bridging the gap between fundamental solid-state chemistry and practical energy conversion applications.
Key Properties
Cross-validated computational properties for lanthanum nickelate, aggregated across 5 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 La2NiO4. 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 La2NiO4, 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. |
|---|---|---|---|---|---|
| — | — | 1.48 | 0.0435 | -2.963 | — |
| — | — | 1.49 | 0.0448 | -2.962 | — |
| P42/ncm (No. 138) | tetragonal | 0.00 | 0.0482 | -8.132 | 6.81 |
| Cmce (No. 64) | orthorhombic | 0.00 | 0.0501 | -8.130 | 6.84 |
| Cmce (No. 64) | orthorhombic | 0.00 | 0.0505 | -2.879 | — |
| P42/ncm (No. 138) | tetragonal | 0.00 | 0.0505 | -2.879 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0508 | -2.879 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0508 | -2.879 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0508 | -2.879 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0508 | -2.879 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0509 | -2.879 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0509 | -2.879 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting La2NiO4.
Applications
Where lanthanum nickelate is used.
Frequently Asked Questions
Common questions about lanthanum nickelate, answered from cross-validated data.
What is La2NiO4?
La2NiO4 is a semiconducting lanthanum nickel oxide used primarily as a catalyst for oxygen-evolution reactions in electrochemical systems.
What is La2NiO4 used for?
What is the band gap of La2NiO4?
Is La2NiO4 a metal, semiconductor, or insulator?
Is La2NiO4 thermodynamically stable?
What is the crystal structure of La2NiO4?
What is the density of La2NiO4?
How many polymorphs of La2NiO4 are known?
How is La2NiO4 synthesized?
What elements does La2NiO4 contain?
Where does the data for La2NiO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the broad class of oxide oxygen-evolution catalysts, La2NiO4 occupies a distinct position compared to perovskite-related structures like LaNiO3 or LaMnO3. While many of its siblings exhibit highly stable, symmetric crystal lattices, La2NiO4 often presents as a metastable phase that offers unique surface reactivity. This makes it a compelling alternative to more conventional transition metal oxides like NiO or layered lithium-based oxides such as LiCoO2, particularly in applications where specific surface oxygen exchange kinetics are required.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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