LiFe2P2HO8
LiFe2P2HO8 is a metastable, insulating phosphate compound studied for its potential role in advanced battery cathode frameworks.
About LiFe2P2HO8
LiFe2P2HO8 is a complex phosphate compound categorized within the olivine phosphate cathode family. As a metastable phase, it represents a unique structural variation in the landscape of lithium-iron-phosphorus oxides, characterized by its wide-band-gap insulating electronic profile.
This material is of significant interest in materials science due to its structural complexity and the diverse coordination environments provided by its constituent elements. Its investigation contributes to the broader understanding of ion diffusion and stability in phosphate-based frameworks for energy storage applications.
Key Properties
Cross-validated computational properties for LiFe2P2HO8, 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 LiFe2P2HO8, 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 | 3.80 | 0.0265 | -7.476 | 2.83 |
| P21 (No. 4) | monoclinic | 3.77 | 0.0354 | -7.468 | 3.15 |
| P2/c (No. 13) | monoclinic | 3.26 | 0.0650 | -7.438 | 3.21 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.83 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.04 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.91 |
| P21 (No. 4) | Monoclinic | — | — | — | 3.38 |
| P-1 (No. 2) | — | — | — | — | — |
| P21 (No. 4) | Monoclinic | — | — | — | 3.15 |
| P21 (No. 4) | Monoclinic | — | — | — | 3.24 |
Applications
Where LiFe2P2HO8 is used.
Frequently Asked Questions
Common questions about LiFe2P2HO8, answered from cross-validated data.
What is LiFe2P2HO8?
LiFe2P2HO8 is a metastable, insulating phosphate compound studied for its potential role in advanced battery cathode frameworks.
What is LiFe2P2HO8 used for?
What is the band gap of LiFe2P2HO8?
Is LiFe2P2HO8 a metal, semiconductor, or insulator?
Is LiFe2P2HO8 thermodynamically stable?
What is the crystal structure of LiFe2P2HO8?
What is the density of LiFe2P2HO8?
How many polymorphs of LiFe2P2HO8 are known?
What elements does LiFe2P2HO8 contain?
Where does the data for LiFe2P2HO8 come from?
How It Compares
Within the olivine phosphate cathodes class.
Unlike the highly stable and widely commercialized LiFePO4, which serves as the benchmark for olivine cathode performance, LiFe2P2HO8 exists as a metastable structure. It occupies a distinct niche compared to other members like LiMnPO4 or LiCoPO4, offering a different structural arrangement that deviates from the standard olivine stoichiometry found in more common battery 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).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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