Li4V3OF11
Li4V3OF11 is a metastable semiconducting oxyfluoride compound studied for its potential applications in advanced energy storage technologies.
About Li4V3OF11
Li4V3OF11 is a complex oxyfluoride compound characterized by its semiconducting electronic nature. As a metastable phase, it represents a unique intersection of lithium-ion chemistry and transition metal coordination, offering a distinct structural framework for materials scientists investigating ion-conducting pathways. Its existence across multiple databases underscores its significance as a subject of ongoing structural characterization and computational study. The material is primarily of interest in the context of high-performance energy storage research, where the interplay between vanadium and fluorine coordination environments can influence electrochemical performance. By exploring its metastable state, researchers aim to unlock new pathways for designing stable, high-capacity electrode materials that leverage the unique properties of oxyfluoride frameworks.
Key Properties
Cross-validated computational properties for Li4V3OF11, 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 Li4V3OF11, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 2.14 | 0.0394 | -6.330 | 3.19 |
| P1 (No. 1) | triclinic | 2.24 | 0.0489 | -6.321 | 3.21 |
| P-1 (No. 2) | triclinic | 1.81 | 0.0512 | -6.318 | 2.92 |
| P1 (No. 1) | triclinic | 1.11 | 0.0667 | -6.303 | 2.94 |
| P1 (No. 1) | triclinic | 0.95 | 0.0722 | -6.297 | 2.89 |
| P1 (No. 1) | triclinic | 0.22 | 0.0757 | -6.294 | 2.94 |
| P1 (No. 1) | triclinic | 0.00 | 0.0812 | -6.288 | 2.91 |
| P1 (No. 1) | Triclinic | — | — | — | 3.19 |
| P1 (No. 1) | Triclinic | — | — | — | 3.42 |
| P1 (No. 1) | Triclinic | — | — | — | 3.37 |
| P1 (No. 1) | Triclinic | — | — | — | 3.21 |
| P1 (No. 1) | Triclinic | — | — | — | 3.45 |
Applications
Where Li4V3OF11 is used.
Frequently Asked Questions
Common questions about Li4V3OF11, answered from cross-validated data.
What is Li4V3OF11?
Li4V3OF11 is a metastable semiconducting oxyfluoride compound studied for its potential applications in advanced energy storage technologies.
What is Li4V3OF11 used for?
What is the band gap of Li4V3OF11?
Is Li4V3OF11 a metal, semiconductor, or insulator?
Is Li4V3OF11 thermodynamically stable?
What is the crystal structure of Li4V3OF11?
What is the density of Li4V3OF11?
How many polymorphs of Li4V3OF11 are known?
What elements does Li4V3OF11 contain?
Where does the data for Li4V3OF11 come from?
How It Compares
As a unique oxyfluoride, Li4V3OF11 occupies a specialized niche within the broader landscape of lithium-based inorganic compounds. Unlike more conventional binary or ternary oxides, this material utilizes a complex anionic sublattice to tune its electronic and ionic properties, serving as a distinct example of how multi-anion systems can be engineered to achieve semiconducting behavior in a metastable state.
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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