Li3FePCO7
Li3FePCO7 is a metastable, insulating phosphate-based compound researched for its potential as a cathode material in lithium-ion battery technologies.
About Li3FePCO7
Li3FePCO7 is a complex inorganic compound belonging to the olivine phosphate family, a class of materials widely investigated for their potential in electrochemical energy storage. As a wide-band-gap insulator, it presents unique electronic characteristics that distinguish it from more conductive electrode materials. Its structural complexity is reflected in the multiple reported configurations found in materials databases. The compound is considered metastable, which presents both challenges and opportunities for synthesis and long-term performance in battery applications. Understanding its stability is critical for evaluating its viability as a cathode component, where it must maintain structural integrity during the repeated lithium-ion insertion and extraction processes.
Key Properties
Cross-validated computational properties for Li3FePCO7, 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 Li3FePCO7, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 4.22 | 0.0379 | -7.228 | 2.72 |
| P21/m (No. 11) | monoclinic | 4.37 | 0.0399 | -7.226 | 2.78 |
| P21 (No. 4) | monoclinic | 4.36 | 0.0406 | -7.225 | 2.77 |
| P21 (No. 4) | monoclinic | 4.15 | 0.0458 | -7.220 | 2.72 |
| P-1 (No. 2) | triclinic | 4.21 | 0.0462 | -7.219 | 2.74 |
| P1 (No. 1) | triclinic | 3.75 | 0.0505 | -7.215 | 2.80 |
| P1 (No. 1) | triclinic | 3.53 | 0.0512 | -7.214 | 2.79 |
| P1 (No. 1) | triclinic | 3.02 | 0.0533 | -7.212 | 2.80 |
| P21 (No. 4) | monoclinic | 4.26 | 0.0576 | -7.208 | 2.84 |
| P21/c (No. 14) | monoclinic | 2.40 | 0.0610 | -7.204 | 2.85 |
| P21/c (No. 14) | monoclinic | 0.84 | 0.0618 | -7.204 | 2.86 |
| P21/c (No. 14) | monoclinic | 1.94 | 0.0625 | -7.203 | 2.87 |
Applications
Where Li3FePCO7 is used.
Frequently Asked Questions
Common questions about Li3FePCO7, answered from cross-validated data.
What is Li3FePCO7?
Li3FePCO7 is a metastable, insulating phosphate-based compound researched for its potential as a cathode material in lithium-ion battery technologies.
What is Li3FePCO7 used for?
What is the band gap of Li3FePCO7?
Is Li3FePCO7 a metal, semiconductor, or insulator?
Is Li3FePCO7 thermodynamically stable?
What is the crystal structure of Li3FePCO7?
What is the density of Li3FePCO7?
How many polymorphs of Li3FePCO7 are known?
What elements does Li3FePCO7 contain?
Where does the data for Li3FePCO7 come from?
How It Compares
Within the olivine phosphate cathodes class.
Within the diverse landscape of olivine-based phosphates, Li3FePCO7 occupies a distinct niche compared to the highly stable and commercially established LiFePO4. While LiFePO4 serves as the benchmark for safety and cycle life in this class, Li3FePCO7 represents a more exotic structural variation that deviates from the standard orthophosphate framework, positioning it as an exploratory candidate for future battery chemistry research.
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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