Li2MnPO4F
Li2MnPO4F is a metastable fluorophosphate compound investigated as a potential cathode material for advanced lithium-ion battery technology.
About Li2MnPO4F
Li2MnPO4F is a complex fluorophosphate material belonging to the olivine-related cathode family. As an insulating, wide-band-gap compound, it represents a specialized class of materials designed to push the boundaries of energy storage through structural tuning and chemical substitution.
Despite its metastable nature, the compound has garnered significant interest in materials informatics, appearing across multiple structural databases. Its unique combination of lithium, manganese, and fluorine within a phosphate framework makes it a subject of study for next-generation battery architectures.
Key Properties
Cross-validated computational properties for Li2MnPO4F, 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 Li2MnPO4F, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 3.33 | 0.0272 | -7.183 | 3.07 |
| P21/c (No. 14) | monoclinic | 3.84 | 0.0294 | -7.180 | 3.13 |
| Pbcn (No. 60) | orthorhombic | 4.02 | 0.0413 | -7.169 | 3.10 |
| P1 (No. 1) | triclinic | 3.87 | 0.0479 | -7.162 | 3.04 |
| P1 (No. 1) | triclinic | 0.00 | 0.0656 | -7.144 | 3.01 |
| P1 (No. 1) | triclinic | 3.87 | 0.0705 | -7.139 | 3.01 |
| P1 (No. 1) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 3.01 |
| P1 (No. 1) | Triclinic | — | — | — | 3.24 |
| P1 (No. 1) | Triclinic | — | — | — | 3.20 |
| P1 (No. 1) | Triclinic | — | — | — | 3.09 |
| P1 (No. 1) | Triclinic | — | — | — | 3.13 |
Applications
Where Li2MnPO4F is used.
Frequently Asked Questions
Common questions about Li2MnPO4F, answered from cross-validated data.
What is Li2MnPO4F?
Li2MnPO4F is a metastable fluorophosphate compound investigated as a potential cathode material for advanced lithium-ion battery technology.
What is Li2MnPO4F used for?
What is the band gap of Li2MnPO4F?
Is Li2MnPO4F a metal, semiconductor, or insulator?
Is Li2MnPO4F thermodynamically stable?
What is the crystal structure of Li2MnPO4F?
What is the density of Li2MnPO4F?
How many polymorphs of Li2MnPO4F are known?
What elements does Li2MnPO4F contain?
Where does the data for Li2MnPO4F come from?
How It Compares
Within the olivine phosphate cathodes class.
Within the diverse landscape of olivine phosphate cathodes, Li2MnPO4F serves as a structural alternative to more traditional materials like LiMnPO4 and LiFePO4. While its siblings are often studied for their specific redox potentials and stability, this fluorinated variant introduces additional complexity to the crystal lattice, offering a distinct pathway for optimizing electrochemical performance compared to the standard olivine series.
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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