Li2MnP2O7
Li2MnP2O7 is a stable, insulating phosphate compound being explored for its potential as a cathode material in advanced battery systems.
About Li2MnP2O7
Li2MnP2O7 is a complex phosphate material recognized for its thermodynamic stability within the olivine-related cathode family. As a wide-gap insulator, it represents a distinct structural arrangement of lithium, manganese, phosphorus, and oxygen that contributes to the growing library of potential energy storage materials.
Its importance lies in its structural diversity, supported by numerous reported configurations across major materials databases. This compound serves as a critical candidate for researchers investigating high-performance cathode chemistries that rely on stable, polyanionic frameworks to facilitate ion transport.
Key Properties
Cross-validated computational properties for Li2MnP2O7, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Li2MnP2O7. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Li2MnP2O7, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 4.37 | 0.0000 | -7.542 | 2.91 |
| P-1 (No. 2) | triclinic | 2.24 | 0.0000 | -2.302 | — |
| P21 (No. 4) | monoclinic | 4.08 | 0.0066 | -7.535 | 2.71 |
| P-1 (No. 2) | triclinic | 4.27 | 0.0067 | -7.535 | 2.77 |
| P1 (No. 1) | triclinic | 3.79 | 0.0181 | -7.524 | 2.73 |
| P-1 (No. 2) | triclinic | 4.28 | 0.0203 | -7.521 | 2.89 |
| P21/c (No. 14) | monoclinic | 4.25 | 0.0216 | -7.520 | 2.83 |
| C2/c (No. 15) | monoclinic | 3.11 | 0.0240 | -7.518 | 2.51 |
| C2/c (No. 15) | monoclinic | 1.01 | 0.0250 | -2.277 | — |
| P21/c (No. 14) | monoclinic | 3.89 | 0.0251 | -7.517 | 2.82 |
| P21/c (No. 14) | monoclinic | 4.05 | 0.0294 | -7.512 | 2.79 |
| P-1 (No. 2) | triclinic | 4.13 | 0.0332 | -7.509 | 2.83 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2MnP2O7.
Applications
Where Li2MnP2O7 is used.
Frequently Asked Questions
Common questions about Li2MnP2O7, answered from cross-validated data.
What is Li2MnP2O7?
Li2MnP2O7 is a stable, insulating phosphate compound being explored for its potential as a cathode material in advanced battery systems.
What is Li2MnP2O7 used for?
What is the band gap of Li2MnP2O7?
Is Li2MnP2O7 a metal, semiconductor, or insulator?
Is Li2MnP2O7 thermodynamically stable?
What is the crystal structure of Li2MnP2O7?
What is the density of Li2MnP2O7?
How many polymorphs of Li2MnP2O7 are known?
How is Li2MnP2O7 synthesized?
What elements does Li2MnP2O7 contain?
Where does the data for Li2MnP2O7 come from?
How It Compares
Within the olivine phosphate cathodes class.
Within the broader class of olivine phosphate cathodes, Li2MnP2O7 occupies a unique structural niche compared to simpler compositions like LiMnPO4 or LiFePO4. While its siblings often feature a more straightforward olivine structure, this compound utilizes a pyrophosphate-based framework that offers different electrochemical pathways and structural stability profiles, distinguishing it from the more traditional transition metal phosphates.
Related Compounds
Other Olivine Phosphate Cathodes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
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