LiNi2P3O10
LiNi2P3O10 is a stable, insulating phosphate compound under investigation for use as a cathode material in battery technologies.
About LiNi2P3O10
LiNi2P3O10 is a complex phosphate material belonging to the olivine-related cathode family. As a thermodynamically stable compound residing on the convex hull, it represents a robust structural configuration within its chemical system, characterized by a wide-gap insulating electronic nature.
This material is primarily investigated for its potential in high-performance electrochemical energy storage applications. Its structural stability and unique compositional arrangement make it a significant candidate for researchers aiming to optimize cathode performance and cycle life in next-generation battery architectures.
Key Properties
Cross-validated computational properties for LiNi2P3O10, 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 LiNi2P3O10. 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 LiNi2P3O10, 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. |
|---|---|---|---|---|---|
| — | — | 4.24 | 0.0000 | -2.299 | — |
| P21/m (No. 11) | monoclinic | 3.96 | 0.0000 | -7.332 | 3.58 |
| C2/c (No. 15) | monoclinic | 3.68 | 0.0728 | -7.259 | 2.89 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.0877 | -1.845 | — |
| P21/m (No. 11) | monoclinic | — | — | — | 3.71 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.10 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.67 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.58 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.96 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.84 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.89 |
Applications
Where LiNi2P3O10 is used.
Frequently Asked Questions
Common questions about LiNi2P3O10, answered from cross-validated data.
What is LiNi2P3O10?
LiNi2P3O10 is a stable, insulating phosphate compound under investigation for use as a cathode material in battery technologies.
What is LiNi2P3O10 used for?
What is the band gap of LiNi2P3O10?
Is LiNi2P3O10 a metal, semiconductor, or insulator?
Is LiNi2P3O10 thermodynamically stable?
What is the crystal structure of LiNi2P3O10?
What is the density of LiNi2P3O10?
How many polymorphs of LiNi2P3O10 are known?
What elements does LiNi2P3O10 contain?
Where does the data for LiNi2P3O10 come from?
How It Compares
Within the olivine phosphate cathodes class.
Within the broader class of olivine phosphate cathodes, LiNi2P3O10 occupies a distinct structural niche compared to well-known transition metal phosphates like LiFePO4 or LiMnPO4. While its siblings are frequently utilized for their specific redox potentials and ionic transport properties, LiNi2P3O10 offers a different structural complexity that differentiates it from simpler orthophosphates and pyrophosphates like Li2MnP2O7.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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