Li5VO4F
Li5VO4F is a metastable, semiconducting compound composed of lithium, vanadium, oxygen, and fluorine that is primarily investigated for its potential in electrochemical energy storage applications.
About Li5VO4F
Li5VO4F is a complex inorganic compound characterized by its semiconducting electronic nature. As a metastable material, it represents a unique structural configuration within its chemical system, drawing significant interest from researchers investigating novel ion-conducting frameworks.
Its composition of lithium, vanadium, oxygen, and fluorine positions it as a subject of study for high-performance battery electrolytes and electrode materials. The material is notable for its structural diversity, with multiple reported configurations that highlight the flexibility of its atomic arrangement.
Key Properties
Cross-validated computational properties for Li5VO4F, 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 Li5VO4F, 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. |
|---|---|---|---|---|---|
| Cm (No. 8) | monoclinic | 1.53 | 0.0455 | -6.122 | 2.66 |
| Cc (No. 9) | monoclinic | 1.15 | 0.0459 | -6.122 | 2.45 |
| P21 (No. 4) | monoclinic | 1.88 | 0.0476 | -6.120 | 2.44 |
| P21 (No. 4) | Monoclinic | — | — | — | 2.44 |
| P21 (No. 4) | Monoclinic | — | — | — | 2.59 |
| P21 (No. 4) | Monoclinic | — | — | — | 2.53 |
| Cc (No. 9) | Monoclinic | — | — | — | 2.60 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.82 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.66 |
| Cc (No. 9) | Monoclinic | — | — | — | 2.45 |
| Cc (No. 9) | Monoclinic | — | — | — | 2.54 |
| Cm (No. 8) | — | — | — | — | — |
Applications
Where Li5VO4F is used.
Frequently Asked Questions
Common questions about Li5VO4F, answered from cross-validated data.
What is Li5VO4F?
Li5VO4F is a metastable, semiconducting compound composed of lithium, vanadium, oxygen, and fluorine that is primarily investigated for its potential in electrochemical energy storage applications.
What is Li5VO4F used for?
What is the band gap of Li5VO4F?
Is Li5VO4F a metal, semiconductor, or insulator?
Is Li5VO4F thermodynamically stable?
What is the crystal structure of Li5VO4F?
What is the density of Li5VO4F?
How many polymorphs of Li5VO4F are known?
What elements does Li5VO4F contain?
Where does the data for Li5VO4F come from?
How It Compares
As a unique member of its chemical family, Li5VO4F serves as a critical reference point for understanding how the integration of fluorine into lithium-vanadium-oxide systems influences electronic and structural stability. It acts as a primary example of how metastable phases can be engineered to explore new pathways for ion transport.
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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