Li2NiP2O7
Li2NiP2O7 is a stable phosphate-based material being researched as a potential cathode component for next-generation lithium-ion batteries.
About Li2NiP2O7
Li2NiP2O7 is a phosphate-based compound categorized within the olivine-related family of cathode materials. As a wide-gap insulator, it exhibits electronic properties typical of stable polyanionic frameworks, making it a subject of significant interest for structural analysis and electrochemical evaluation.
Its status as a near-hull material suggests high thermodynamic feasibility for synthesis, positioning it as a viable candidate for further exploration in energy storage. The compound benefits from the robust stability of the phosphate group, which is essential for maintaining structural integrity during lithium ion cycling.
Key Properties
Cross-validated computational properties for Li2NiP2O7, 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.
Reported Structures
Lowest-energy structures reported for Li2NiP2O7, 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. |
|---|---|---|---|---|---|
| P21 (No. 4) | monoclinic | 4.34 | 0.0042 | -7.096 | 2.94 |
| P21/c (No. 14) | monoclinic | 3.48 | 0.0099 | -7.091 | 3.18 |
| C2/c (No. 15) | monoclinic | 3.01 | 0.0213 | -7.079 | 2.64 |
| P1 (No. 1) | triclinic | 4.12 | 0.0243 | -7.076 | 3.05 |
| P21/c (No. 14) | monoclinic | 3.36 | 0.0255 | -7.075 | 3.01 |
| P-1 (No. 2) | triclinic | 4.15 | 0.0261 | -7.075 | 3.12 |
| P-1 (No. 2) | triclinic | 4.67 | 0.0309 | -7.070 | 3.14 |
| P-1 (No. 2) | triclinic | 4.19 | 0.0368 | -7.064 | 3.13 |
| C2/c (No. 15) | monoclinic | 4.38 | 0.0389 | -7.062 | 2.91 |
| P21/c (No. 14) | monoclinic | 4.31 | 0.0432 | -7.058 | 3.11 |
| C2/c (No. 15) | monoclinic | 2.80 | 0.0550 | -7.046 | 2.90 |
| P-1 (No. 2) | triclinic | 3.77 | 0.0559 | -7.045 | 3.08 |
Applications
Where Li2NiP2O7 is used.
Frequently Asked Questions
Common questions about Li2NiP2O7, answered from cross-validated data.
What is Li2NiP2O7?
Li2NiP2O7 is a stable phosphate-based material being researched as a potential cathode component for next-generation lithium-ion batteries.
What is Li2NiP2O7 used for?
What is the band gap of Li2NiP2O7?
Is Li2NiP2O7 a metal, semiconductor, or insulator?
Is Li2NiP2O7 thermodynamically stable?
What is the crystal structure of Li2NiP2O7?
What is the density of Li2NiP2O7?
How many polymorphs of Li2NiP2O7 are known?
What elements does Li2NiP2O7 contain?
Where does the data for Li2NiP2O7 come from?
How It Compares
Within the olivine phosphate cathodes class.
Within the diverse landscape of olivine-type phosphates, Li2NiP2O7 occupies a distinct niche compared to well-established members like LiFePO4. While LiFePO4 is the industry standard for safe, long-life cathodes, Li2NiP2O7 and its sibling Li2MnP2O7 offer unique structural variations that potentially influence the voltage profile and capacity retention, providing researchers with alternative pathways to tune electrochemical performance.
Related Compounds
Other Olivine Phosphate Cathodes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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