LiCoP2O7
LiCoP2O7 is a metastable, semiconducting lithium cobalt pyrophosphate used primarily as a research material for high-performance battery cathode development.
About LiCoP2O7
LiCoP2O7 is a complex phosphate material belonging to the olivine-related family of cathode candidates. As a semiconducting compound, it represents a specialized structural variation within the broader landscape of lithium-based polyanion materials, drawing significant interest for its potential in high-voltage energy storage applications.
Despite its metastable nature, this compound is a subject of extensive structural investigation, with numerous reported configurations across major databases. Its unique arrangement of lithium, cobalt, and phosphate groups makes it a critical model for understanding the stability and electrochemical performance of transition metal pyrophosphates.
Key Properties
Cross-validated computational properties for LiCoP2O7, 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 LiCoP2O7. 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 LiCoP2O7, 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. |
|---|---|---|---|---|---|
| C2 (No. 5) | monoclinic | 0.70 | 0.0000 | -2.032 | — |
| P-1 (No. 2) | triclinic | 0.45 | 0.0105 | -2.021 | — |
| C2 (No. 5) | monoclinic | 0.75 | 0.0120 | -2.020 | — |
| C2 (No. 5) | monoclinic | 0.93 | 0.0349 | -7.306 | 3.39 |
| P-1 (No. 2) | triclinic | 1.11 | 0.0454 | -7.295 | 3.17 |
| P21/c (No. 14) | monoclinic | 1.78 | 0.0513 | -7.289 | 3.62 |
| C2/c (No. 15) | monoclinic | 1.82 | 0.0563 | -7.284 | 3.48 |
| P1 (No. 1) | triclinic | 0.03 | 0.0659 | -1.966 | — |
| P-1 (No. 2) | triclinic | 1.00 | 0.0678 | -7.273 | 3.37 |
| P1 (No. 1) | triclinic | 1.79 | 0.0686 | -7.272 | 3.15 |
| P21/c (No. 14) | monoclinic | 0.70 | 0.0689 | -7.272 | 2.95 |
| P21/c (No. 14) | monoclinic | 1.24 | 0.0698 | -7.271 | 3.36 |
Applications
Where LiCoP2O7 is used.
Frequently Asked Questions
Common questions about LiCoP2O7, answered from cross-validated data.
What is LiCoP2O7?
LiCoP2O7 is a metastable, semiconducting lithium cobalt pyrophosphate used primarily as a research material for high-performance battery cathode development.
What is LiCoP2O7 used for?
What is the band gap of LiCoP2O7?
Is LiCoP2O7 a metal, semiconductor, or insulator?
Is LiCoP2O7 thermodynamically stable?
What is the crystal structure of LiCoP2O7?
How many polymorphs of LiCoP2O7 are known?
What elements does LiCoP2O7 contain?
Where does the data for LiCoP2O7 come from?
How It Compares
Within the olivine phosphate cathodes class.
Within the class of olivine-related phosphates, LiCoP2O7 occupies a distinct structural niche compared to the more conventional olivine-structured LiCoPO4 or LiFePO4. While its siblings like LiFeP2O7 and Li2MnP2O7 share the pyrophosphate motif, LiCoP2O7 is specifically valued for the electronic influence of the cobalt center, which differentiates its electrochemical behavior from the simpler orthophosphate members of the family.
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)
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