LiMnP2O7
LiMnP2O7 is a stable, semiconducting pyrophosphate material explored as a candidate for advanced lithium-ion battery cathodes.
About LiMnP2O7
LiMnP2O7 belongs to the phosphate-based cathode family, characterized by its semiconducting electronic nature and robust thermodynamic stability on the convex hull. This material is distinguished by its complex structural chemistry, with numerous reported configurations that make it a significant subject of study in solid-state materials science.
Its role as a potential cathode material stems from the flexibility of the pyrophosphate framework, which supports ion mobility and structural integrity during electrochemical cycling. The compound is primarily investigated for its contribution to developing high-performance lithium-ion battery technologies.
Key Properties
Cross-validated computational properties for LiMnP2O7, 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 LiMnP2O7, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 1.24 | 0.0000 | -7.705 | 3.14 |
| P-1 (No. 2) | triclinic | 1.34 | 0.0026 | -7.703 | 3.01 |
| C2 (No. 5) | monoclinic | 1.09 | 0.0031 | -7.702 | 3.23 |
| P21/c (No. 14) | monoclinic | 1.30 | 0.0056 | -7.700 | 2.89 |
| P1 (No. 1) | triclinic | 0.91 | 0.0060 | -7.699 | 2.95 |
| P-1 (No. 2) | triclinic | 1.72 | 0.0106 | -7.695 | 2.98 |
| P21/c (No. 14) | monoclinic | 1.19 | 0.0107 | -7.694 | 2.96 |
| P21/c (No. 14) | monoclinic | 1.42 | 0.0138 | -7.691 | 3.12 |
| Pc (No. 7) | monoclinic | 0.91 | 0.0170 | -7.688 | 2.98 |
| P1 (No. 1) | triclinic | 1.14 | 0.0171 | -7.688 | 2.85 |
| P21/c (No. 14) | monoclinic | 1.27 | 0.0171 | -7.688 | 3.30 |
| P21/c (No. 14) | monoclinic | 1.01 | 0.0192 | -7.686 | 3.17 |
Applications
Where LiMnP2O7 is used.
Frequently Asked Questions
Common questions about LiMnP2O7, answered from cross-validated data.
What is LiMnP2O7?
LiMnP2O7 is a stable, semiconducting pyrophosphate material explored as a candidate for advanced lithium-ion battery cathodes.
What is LiMnP2O7 used for?
What is the band gap of LiMnP2O7?
Is LiMnP2O7 a metal, semiconductor, or insulator?
Is LiMnP2O7 thermodynamically stable?
What is the crystal structure of LiMnP2O7?
What is the density of LiMnP2O7?
How many polymorphs of LiMnP2O7 are known?
What elements does LiMnP2O7 contain?
Where does the data for LiMnP2O7 come from?
How It Compares
Within the olivine phosphate cathodes class.
Within the diverse family of olivine and pyrophosphate cathodes, LiMnP2O7 occupies a distinct structural niche compared to the more conventional olivine-structured LiMnPO4. While LiMnPO4 is widely recognized for its specific electrochemical potential, LiMnP2O7 offers a different structural arrangement that provides unique pathways for lithium-ion diffusion, setting it apart from its simpler phosphate counterparts like LiFePO4.
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).
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