Li3FeP2HO8
Li3FeP2HO8 is a metastable, insulating phosphate compound being studied for its potential role in advanced lithium-ion battery cathode frameworks.
About Li3FeP2HO8
Li3FeP2HO8 is a complex phosphate compound categorized within the olivine phosphate cathode family. As a metastable material, it represents a unique structural variation within the lithium-iron-phosphorus-oxygen system, characterized by its wide-band-gap insulating electronic profile.
Its significance lies in the exploration of alternative lithium-ion host frameworks. By incorporating hydrogen into the phosphate lattice, this compound provides researchers with a distinct structural configuration for investigating ion mobility and electrochemical stability compared to traditional cathode materials.
Key Properties
Cross-validated computational properties for Li3FeP2HO8, 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 Li3FeP2HO8, 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 | 4.24 | 0.0342 | -6.976 | 3.16 |
| P-1 (No. 2) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 3.18 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.00 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.07 |
Applications
Where Li3FeP2HO8 is used.
Frequently Asked Questions
Common questions about Li3FeP2HO8, answered from cross-validated data.
What is Li3FeP2HO8?
Li3FeP2HO8 is a metastable, insulating phosphate compound being studied for its potential role in advanced lithium-ion battery cathode frameworks.
What is Li3FeP2HO8 used for?
What is the band gap of Li3FeP2HO8?
Is Li3FeP2HO8 a metal, semiconductor, or insulator?
Is Li3FeP2HO8 thermodynamically stable?
What is the crystal structure of Li3FeP2HO8?
What is the density of Li3FeP2HO8?
How many polymorphs of Li3FeP2HO8 are known?
What elements does Li3FeP2HO8 contain?
Where does the data for Li3FeP2HO8 come from?
How It Compares
Within the olivine phosphate cathodes class.
While Li3FeP2HO8 shares the fundamental phosphate-based chemistry of well-known cathode materials like LiFePO4 and LiMnPO4, it occupies a distinct niche due to its metastable nature and unique stoichiometry. Unlike the standard olivine structures, this compound offers a different structural arrangement that contrasts with the more conventional pyrophosphate phases such as LiFeP2O7, highlighting the structural diversity possible within iron-based phosphate systems.
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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