LiFeP2O7
LiFeP2O7 is a thermodynamically stable semiconducting pyrophosphate material investigated for use as a cathode in lithium-ion batteries.
About LiFeP2O7
LiFeP2O7 is a semiconducting pyrophosphate material that maintains high thermodynamic stability. As a member of the phosphate-based cathode family, it benefits from a robust structural framework that supports ion mobility, making it a subject of significant interest for electrochemical energy storage research.
Its structural versatility is evidenced by the large number of reported configurations across major materials databases. This complexity allows researchers to explore diverse pathways for optimizing charge transport and structural integrity in next-generation battery architectures.
Key Properties
Cross-validated computational properties for LiFeP2O7, 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 LiFeP2O7. 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 LiFeP2O7, 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 | 2.60 | 0.0000 | -7.603 | 3.07 |
| — | — | 2.54 | 0.0000 | -2.428 | — |
| C2 (No. 5) | monoclinic | 0.65 | 0.0000 | -2.146 | — |
| — | — | 2.55 | 0.0114 | -2.416 | — |
| P21/c (No. 14) | monoclinic | 2.61 | 0.0138 | -7.589 | 2.93 |
| P-1 (No. 2) | triclinic | 0.61 | 0.0147 | -2.131 | — |
| C2 (No. 5) | monoclinic | 2.52 | 0.0172 | -7.585 | 3.26 |
| C2/c (No. 15) | monoclinic | 2.56 | 0.0187 | -7.584 | 3.19 |
| C2 (No. 5) | monoclinic | 2.49 | 0.0213 | -7.581 | 3.19 |
| P-1 (No. 2) | triclinic | 2.37 | 0.0215 | -7.581 | 3.03 |
| P21/c (No. 14) | monoclinic | 2.67 | 0.0278 | -7.575 | 3.06 |
| Cc (No. 9) | monoclinic | 0.74 | 0.0280 | -2.118 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiFeP2O7.
Applications
Where LiFeP2O7 is used.
Frequently Asked Questions
Common questions about LiFeP2O7, answered from cross-validated data.
What is LiFeP2O7?
LiFeP2O7 is a thermodynamically stable semiconducting pyrophosphate material investigated for use as a cathode in lithium-ion batteries.
What is LiFeP2O7 used for?
What is the band gap of LiFeP2O7?
Is LiFeP2O7 a metal, semiconductor, or insulator?
Is LiFeP2O7 thermodynamically stable?
What is the crystal structure of LiFeP2O7?
What is the density of LiFeP2O7?
How many polymorphs of LiFeP2O7 are known?
How is LiFeP2O7 synthesized?
What elements does LiFeP2O7 contain?
Where does the data for LiFeP2O7 come from?
How It Compares
Within the olivine phosphate cathodes class.
While LiFePO4 remains the most widely recognized olivine phosphate cathode, LiFeP2O7 offers a distinct pyrophosphate structural motif that differentiates it from the simpler orthophosphate siblings like LiMnPO4 and LiCoPO4. By incorporating a P2O7 polyanion unit, this compound provides an alternative coordination environment compared to the standard olivine framework, potentially influencing the redox potential and stability profiles during cycling.
Related Compounds
Other Olivine Phosphate Cathodes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- 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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