LiNiP2O7
LiNiP2O7 is a metastable semiconducting phosphate compound investigated for its potential utility in battery cathode applications.
About LiNiP2O7
LiNiP2O7 is a semiconducting phosphate material belonging to the broader family of olivine-related cathode compounds. Its complex structural chemistry is highlighted by its presence in numerous reported configurations, reflecting a metastable nature that invites significant interest for electrochemical investigation. As a phosphate-based framework, it is studied for its potential to facilitate ion transport and stability in energy storage systems. Its electronic character positions it as a subject of focus for researchers seeking to optimize cathode performance through structural modification.
Key Properties
Cross-validated computational properties for LiNiP2O7, aggregated across 2 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 LiNiP2O7. 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 LiNiP2O7, 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 | 0.27 | 0.0000 | -1.973 | — |
| P-1 (No. 2) | triclinic | 0.03 | 0.0019 | -1.971 | — |
| P-1 (No. 2) | triclinic | 0.02 | 0.0029 | -1.970 | — |
| C2 (No. 5) | monoclinic | 0.00 | 0.0034 | -1.969 | — |
| P-1 (No. 2) | triclinic | 0.03 | 0.0491 | -7.130 | 3.11 |
| P21 (No. 4) | monoclinic | 0.52 | 0.0556 | -1.917 | — |
| C2/c (No. 15) | monoclinic | 0.00 | 0.0588 | -7.120 | 3.17 |
| P1 (No. 1) | triclinic | 0.03 | 0.0606 | -7.119 | 2.92 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0640 | -7.115 | 3.23 |
| C2 (No. 5) | monoclinic | 0.00 | 0.0645 | -7.115 | 3.25 |
| P-1 (No. 2) | triclinic | 0.07 | 0.0706 | -7.109 | 3.20 |
| P1 (No. 1) | triclinic | 0.01 | 0.0707 | -7.109 | 2.99 |
Applications
Where LiNiP2O7 is used.
Frequently Asked Questions
Common questions about LiNiP2O7, answered from cross-validated data.
What is LiNiP2O7?
LiNiP2O7 is a metastable semiconducting phosphate compound investigated for its potential utility in battery cathode applications.
What is LiNiP2O7 used for?
What is the band gap of LiNiP2O7?
Is LiNiP2O7 a metal, semiconductor, or insulator?
Is LiNiP2O7 thermodynamically stable?
What is the crystal structure of LiNiP2O7?
How many polymorphs of LiNiP2O7 are known?
What elements does LiNiP2O7 contain?
Where does the data for LiNiP2O7 come from?
How It Compares
Within the olivine phosphate cathodes class.
Within the diverse class of phosphate cathodes, LiNiP2O7 represents a distinct structural variant compared to the well-known olivine LiFePO4. While LiFePO4 is a benchmark material characterized by high stability, LiNiP2O7 offers a different structural geometry and electrochemical profile, similar to other pyrophosphate-based members like LiFeP2O7 and Li2MnP2O7, which are explored for their unique redox properties.
Related Compounds
Other Olivine Phosphate Cathodes in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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