LiMnPO4F
LiMnPO4F is a stable, semiconducting olivine phosphate material developed for use as a cathode in high-performance lithium-ion batteries.
About LiMnPO4F
LiMnPO4F is a member of the olivine phosphate family, characterized by its semiconducting electronic nature and robust thermodynamic stability. As a material residing on the convex hull, it demonstrates high structural integrity, which is a critical requirement for long-term cycling performance in electrochemical energy storage systems.
This compound is primarily investigated for its potential as a high-voltage cathode material. By incorporating fluorine into the phosphate framework, it offers a distinct chemical environment that influences lithium-ion mobility and redox potential, making it a subject of significant interest for next-generation battery technologies.
Key Properties
Cross-validated computational properties for LiMnPO4F, aggregated across 2 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 LiMnPO4F, 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 | 0.87 | 0.0000 | -7.401 | 3.21 |
| Cc (No. 9) | monoclinic | 0.96 | 0.0195 | -7.381 | 3.30 |
| P1 (No. 1) | triclinic | 0.93 | 0.0300 | -7.371 | 3.12 |
| P1 (No. 1) | triclinic | 0.37 | 0.0540 | -7.347 | 3.09 |
| Pna21 (No. 33) | orthorhombic | 1.15 | 0.3197 | -7.081 | 2.79 |
| P-1 (No. 2) | triclinic | 0.00 | 2.5655 | -4.835 | 3.20 |
| P-1 (No. 2) | triclinic | 0.00 | 6.0528 | -1.348 | 3.20 |
| Cc (No. 9) | Monoclinic | — | — | — | 3.30 |
| Cc (No. 9) | Monoclinic | — | — | — | 3.54 |
| Cc (No. 9) | Monoclinic | — | — | — | 3.40 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.21 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.46 |
Applications
Where LiMnPO4F is used.
Frequently Asked Questions
Common questions about LiMnPO4F, answered from cross-validated data.
What is LiMnPO4F?
LiMnPO4F is a stable, semiconducting olivine phosphate material developed for use as a cathode in high-performance lithium-ion batteries.
What is LiMnPO4F used for?
What is the band gap of LiMnPO4F?
Is LiMnPO4F a metal, semiconductor, or insulator?
Is LiMnPO4F thermodynamically stable?
What is the crystal structure of LiMnPO4F?
What is the density of LiMnPO4F?
How many polymorphs of LiMnPO4F are known?
What elements does LiMnPO4F contain?
Where does the data for LiMnPO4F come from?
How It Compares
Within the olivine phosphate cathodes class.
Within the diverse family of olivine phosphate cathodes, LiMnPO4F serves as a fluorinated variant that complements traditional oxides like LiMnPO4 and LiFePO4. While LiMnPO4 is widely recognized for its capacity, the inclusion of fluorine in the LiMnPO4F lattice provides a unique structural modification that differentiates it from non-fluorinated siblings and polyphosphates like Li2MnP2O7, aiming to optimize the balance between voltage output and structural stability during ion intercalation.
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.
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