Li2FeP2HO8
Li2FeP2HO8 is a stable, semiconducting iron-based phosphate material studied for its potential role in advanced electrochemical energy storage.
About Li2FeP2HO8
Li2FeP2HO8 is a semiconducting phosphate compound that resides on the convex hull, indicating significant thermodynamic stability. As a member of the olivine phosphate cathode family, it represents a complex structural arrangement involving iron and lithium that is of great interest for electrochemical energy storage applications.
This material is part of a growing body of research into polyanionic frameworks. Its stability and electronic properties make it a subject of investigation for those seeking to understand the fundamental behavior of iron-based cathodes in battery systems.
Key Properties
Cross-validated computational properties for Li2FeP2HO8, 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 Li2FeP2HO8, 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 | 2.42 | 0.0000 | -7.143 | 2.98 |
| Pc (No. 7) | monoclinic | 2.14 | 0.3047 | -6.838 | 2.81 |
| P21 (No. 4) | — | — | — | — | — |
| Pc (No. 7) | Monoclinic | — | — | — | 2.81 |
| Pc (No. 7) | Monoclinic | — | — | — | 2.87 |
| Pc (No. 7) | Monoclinic | — | — | — | 2.97 |
Applications
Where Li2FeP2HO8 is used.
Frequently Asked Questions
Common questions about Li2FeP2HO8, answered from cross-validated data.
What is Li2FeP2HO8?
Li2FeP2HO8 is a stable, semiconducting iron-based phosphate material studied for its potential role in advanced electrochemical energy storage.
What is Li2FeP2HO8 used for?
What is the band gap of Li2FeP2HO8?
Is Li2FeP2HO8 a metal, semiconductor, or insulator?
Is Li2FeP2HO8 thermodynamically stable?
What is the crystal structure of Li2FeP2HO8?
What is the density of Li2FeP2HO8?
How many polymorphs of Li2FeP2HO8 are known?
What elements does Li2FeP2HO8 contain?
Where does the data for Li2FeP2HO8 come from?
How It Compares
Within the olivine phosphate cathodes class.
While the well-known LiFePO4 remains the industry standard for olivine cathodes, Li2FeP2HO8 offers a distinct structural variation compared to simpler phosphates like LiFePO4 or the pyrophosphate LiFeP2O7. Its unique composition provides a different pathway for ion mobility and redox activity, positioning it as a specialized alternative within the broader landscape of iron-lithium-phosphate materials.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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