Li3MnP2HO8
Li3MnP2HO8 is a metastable, insulating phosphate compound being investigated for its potential role in advanced lithium-ion battery cathode technology.
About Li3MnP2HO8
Li3MnP2HO8 is a complex phosphate-based compound categorized within the olivine phosphate cathode family. As a wide-gap insulator, it exhibits distinct electronic properties that differentiate it from typical metallic conductors, positioning it as a subject of interest for fundamental studies in electrochemical energy storage materials. Its metastable nature suggests a unique structural configuration that requires careful synthesis and characterization to understand its behavior under operational conditions. The presence of hydrogen within the phosphate framework adds a layer of complexity to its ionic transport and stability profile compared to more conventional anhydrous olivines. This compound serves as a valuable case study for exploring how compositional variations, including protonation, influence the electrochemical performance of lithium-based cathode materials.
Key Properties
Cross-validated computational properties for Li3MnP2HO8, 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 Li3MnP2HO8, 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 | 4.34 | 0.0353 | -7.093 | 2.94 |
| P21 (No. 4) | monoclinic | 4.61 | 0.0409 | -7.087 | 2.81 |
| P-1 (No. 2) | — | — | — | — | — |
| P21 (No. 4) | — | — | — | — | — |
| P21 (No. 4) | Monoclinic | — | — | — | 2.97 |
| P21 (No. 4) | Monoclinic | — | — | — | 2.81 |
| P21 (No. 4) | Monoclinic | — | — | — | 2.87 |
Applications
Where Li3MnP2HO8 is used.
Frequently Asked Questions
Common questions about Li3MnP2HO8, answered from cross-validated data.
What is Li3MnP2HO8?
Li3MnP2HO8 is a metastable, insulating phosphate compound being investigated for its potential role in advanced lithium-ion battery cathode technology.
What is Li3MnP2HO8 used for?
What is the band gap of Li3MnP2HO8?
Is Li3MnP2HO8 a metal, semiconductor, or insulator?
Is Li3MnP2HO8 thermodynamically stable?
What is the crystal structure of Li3MnP2HO8?
What is the density of Li3MnP2HO8?
How many polymorphs of Li3MnP2HO8 are known?
What elements does Li3MnP2HO8 contain?
Where does the data for Li3MnP2HO8 come from?
How It Compares
Within the olivine phosphate cathodes class.
Within the diverse landscape of olivine phosphate cathodes, Li3MnP2HO8 occupies a specialized niche compared to well-established members like LiFePO4 or LiMnPO4. While the latter are widely recognized for their robust thermodynamic stability and high-performance cycling, Li3MnP2HO8 is distinguished by its metastable status and unique structural chemistry. Unlike the standard olivine stoichiometry found in LiCoPO4 or Li2MnP2O7, the inclusion of hydrogen in this structure highlights a divergent approach to tuning the electrochemical environment, setting it apart from the more traditional, fully oxidized phosphate frameworks.
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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