LiNiPO4
Lithium nickel phosphate · LNP
LiNiPO4 is a thermodynamically stable olivine phosphate material primarily researched for its utility as a high-voltage cathode in lithium-ion batteries.
About Lithium nickel phosphate
Lithium nickel phosphate is a prominent member of the olivine phosphate family, characterized by its robust thermodynamic stability. As a wide-gap insulator, it represents a critical area of study for researchers aiming to optimize energy storage systems through structural and electronic tuning.
This compound is primarily investigated for its potential in high-voltage lithium-ion battery applications. Its structural integrity and position on the convex hull make it a reliable subject for exploring the electrochemical performance of transition metal phosphates in next-generation power sources.
Key Properties
Cross-validated computational properties for Lithium nickel phosphate, 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 LiNiPO4. 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 LiNiPO4, 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. |
|---|---|---|---|---|---|
| — | — | 4.27 | 0.0000 | -2.293 | — |
| Pnma (No. 62) | orthorhombic | 3.96 | 0.0000 | -7.065 | 3.75 |
| Pnma (No. 62) | orthorhombic | 0.86 | 0.0000 | -1.983 | — |
| P212121 (No. 19) | orthorhombic | 4.32 | 0.0007 | -7.064 | 3.75 |
| Cmcm (No. 63) | orthorhombic | 3.41 | 0.0093 | -7.055 | 3.85 |
| — | — | 3.68 | 0.0101 | -2.283 | — |
| Pna21 (No. 33) | orthorhombic | 3.38 | 0.0106 | -7.054 | 3.87 |
| Pnma (No. 62) | orthorhombic | 0.71 | 0.0125 | -1.970 | — |
| Pnma (No. 62) | orthorhombic | 0.87 | 0.0151 | -1.968 | — |
| Pnma (No. 62) | orthorhombic | 0.86 | 0.0153 | -1.967 | — |
| Cmcm (No. 63) | orthorhombic | 0.74 | 0.0177 | -1.965 | — |
| Pnma (No. 62) | orthorhombic | 0.86 | 0.0188 | -1.964 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiNiPO4.
Applications
Where Lithium nickel phosphate is used.
Frequently Asked Questions
Common questions about Lithium nickel phosphate, answered from cross-validated data.
What is LiNiPO4?
LiNiPO4 is a thermodynamically stable olivine phosphate material primarily researched for its utility as a high-voltage cathode in lithium-ion batteries.
What is LiNiPO4 used for?
What is the band gap of LiNiPO4?
Is LiNiPO4 a metal, semiconductor, or insulator?
Is LiNiPO4 thermodynamically stable?
What is the crystal structure of LiNiPO4?
What is the density of LiNiPO4?
How many polymorphs of LiNiPO4 are known?
How is LiNiPO4 synthesized?
What elements does LiNiPO4 contain?
Where does the data for LiNiPO4 come from?
How It Compares
Within the olivine phosphate cathodes class.
Within the olivine phosphate class, LiNiPO4 occupies a distinct position compared to the widely commercialized LiFePO4. While LiFePO4 is celebrated for its exceptional cycle life and safety, LiNiPO4 is explored for its higher operating potential, which is a common focal point for researchers comparing it against other transition metal variants like LiMnPO4 and LiCoPO4.
Related Compounds
Other Olivine Phosphate Cathodes 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)
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