Li2VPHO5
Li2VPHO5 is a metastable, semiconducting vanadium phosphate compound primarily investigated for its potential as a cathode material in lithium-ion batteries.
About Li2VPHO5
Li2VPHO5 is a semiconducting material belonging to the vanadium phosphate family of cathode compounds. As a metastable phase, it represents a specific structural arrangement within this complex chemical space, offering unique pathways for ion transport and electrochemical activity. Its composition of lithium, vanadium, phosphorus, hydrogen, and oxygen reflects the diverse structural motifs found in phosphate-based energy storage materials.
The material is of significant interest for researchers aiming to optimize cathode performance through structural tuning. By leveraging its semiconducting nature, scientists investigate how the integration of hydrogen into the vanadium phosphate framework influences stability and lithium-ion mobility during cycling in battery systems.
Key Properties
Cross-validated computational properties for Li2VPHO5, 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 Li2VPHO5, 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 | 2.62 | 0.0638 | -7.034 | 2.91 |
| P-1 (No. 2) | triclinic | 2.83 | 0.0788 | -7.019 | 2.86 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.86 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.05 |
| P-1 (No. 2) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 2.93 |
Applications
Where Li2VPHO5 is used.
Frequently Asked Questions
Common questions about Li2VPHO5, answered from cross-validated data.
What is Li2VPHO5?
Li2VPHO5 is a metastable, semiconducting vanadium phosphate compound primarily investigated for its potential as a cathode material in lithium-ion batteries.
What is Li2VPHO5 used for?
What is the band gap of Li2VPHO5?
Is Li2VPHO5 a metal, semiconductor, or insulator?
Is Li2VPHO5 thermodynamically stable?
What is the crystal structure of Li2VPHO5?
What is the density of Li2VPHO5?
How many polymorphs of Li2VPHO5 are known?
What elements does Li2VPHO5 contain?
Where does the data for Li2VPHO5 come from?
How It Compares
Within the vanadium phosphate cathodes class.
Within the diverse family of vanadium phosphate cathodes, Li2VPHO5 occupies a distinct niche compared to more common members like LiVPO4. While many of its siblings exhibit varying degrees of thermodynamic stability and structural complexity, Li2VPHO5 is notable for its metastable character, which differentiates its synthesis and electrochemical behavior from the more conventional, highly stable phosphate phases.
Related Compounds
Other Vanadium 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.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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