LiFePH2O5
LiFePH2O5 is a metastable, insulating phosphate material investigated for its potential application in electrochemical energy storage systems.
About LiFePH2O5
LiFePH2O5 is a complex phosphate material belonging to the olivine-related structural family. As a wide-band-gap insulator, it represents a specialized variation within phosphate-based cathode chemistry, characterized by its metastable nature and unique hydrogen-containing framework. Its structural complexity makes it a subject of significant interest for researchers investigating ion mobility and electrochemical performance in non-traditional cathode hosts.
This compound is primarily studied within the context of advanced energy storage systems where structural stability and ion transport are critical. By exploring the interplay between its transition metal centers and phosphate polyanions, scientists aim to understand how such metastable phases might contribute to the development of next-generation battery materials.
Key Properties
Cross-validated computational properties for LiFePH2O5, 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 LiFePH2O5, 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. |
|---|---|---|---|---|---|
| Pca21 (No. 29) | orthorhombic | 3.51 | 0.0281 | -6.824 | 2.64 |
| Pna21 (No. 33) | orthorhombic | 3.55 | 0.0282 | -6.824 | 2.54 |
| Pna21 (No. 33) | orthorhombic | 3.51 | 0.0320 | -6.820 | 2.51 |
| Pca21 (No. 29) | orthorhombic | 3.68 | 0.0353 | -6.817 | 2.66 |
| P21 (No. 4) | monoclinic | 3.87 | 0.0409 | -6.812 | 2.58 |
| Pna21 (No. 33) | orthorhombic | 3.16 | 0.0692 | -6.783 | 2.51 |
| P21/c (No. 14) | monoclinic | 3.69 | 0.0758 | -6.777 | 2.76 |
| P21 (No. 4) | monoclinic | 3.58 | 0.0896 | -6.763 | 2.69 |
| Pmn21 (No. 31) | orthorhombic | 3.51 | 0.0985 | -6.754 | 2.77 |
| P21 (No. 4) | Monoclinic | — | — | — | 2.63 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 2.82 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 2.93 |
Applications
Where LiFePH2O5 is used.
Frequently Asked Questions
Common questions about LiFePH2O5, answered from cross-validated data.
What is LiFePH2O5?
LiFePH2O5 is a metastable, insulating phosphate material investigated for its potential application in electrochemical energy storage systems.
What is LiFePH2O5 used for?
What is the band gap of LiFePH2O5?
Is LiFePH2O5 a metal, semiconductor, or insulator?
Is LiFePH2O5 thermodynamically stable?
What is the crystal structure of LiFePH2O5?
What is the density of LiFePH2O5?
How many polymorphs of LiFePH2O5 are known?
What elements does LiFePH2O5 contain?
Where does the data for LiFePH2O5 come from?
How It Compares
Within the olivine phosphate cathodes class.
Within the broader family of olivine phosphate cathodes, LiFePH2O5 occupies a distinct niche compared to the highly stable and widely utilized LiFePO4. While LiFePO4 serves as the industry standard for robust performance, LiFePH2O5 presents a more complex, metastable structural landscape, differing significantly from the pyrophosphate-based members like LiFeP2O7 in its specific coordination environment and hydrogen integration.
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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