Li2VOF4
Li2VOF4 is a semiconducting oxyfluoride material that is considered a viable target for experimental synthesis due to its favorable thermodynamic stability.
About Li2VOF4
Li2VOF4 is a complex oxyfluoride featuring a unique arrangement of lithium, vanadium, oxygen, and fluorine atoms. As a semiconducting material, it occupies a distinct electronic niche that bridges the gap between traditional oxides and fluorides, offering potential for tunable physical properties.
Its status as a near-hull phase suggests that it is likely synthesizable under controlled laboratory conditions. With multiple reported structures across various databases, it represents a significant subject for researchers investigating new multivalent ion-conducting materials or novel battery electrode architectures.
Key Properties
Cross-validated computational properties for Li2VOF4, 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 Li2VOF4, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 1.64 | 0.0037 | -6.220 | 2.71 |
| P21 (No. 4) | monoclinic | 2.05 | 0.0082 | -6.216 | 2.76 |
| P1 (No. 1) | triclinic | 2.07 | 0.0083 | -6.216 | 2.75 |
| Cc (No. 9) | monoclinic | 2.03 | 0.0084 | -6.216 | 2.76 |
| Cc (No. 9) | monoclinic | 2.23 | 0.0087 | -6.215 | 2.99 |
| Cmc21 (No. 36) | orthorhombic | 1.61 | 0.0125 | -6.211 | 2.76 |
| C2/c (No. 15) | monoclinic | 1.82 | 0.0150 | -6.209 | 3.02 |
| P1 (No. 1) | triclinic | 2.11 | 0.0209 | -6.203 | 2.92 |
| Pna21 (No. 33) | orthorhombic | 2.65 | 0.0658 | -6.158 | 2.76 |
| P212121 (No. 19) | orthorhombic | 2.64 | 0.0681 | -6.156 | 2.76 |
| P1 (No. 1) | triclinic | 2.49 | 0.0728 | -6.151 | 2.47 |
| Pm (No. 6) | monoclinic | 0.97 | 0.0975 | -6.126 | 2.81 |
Applications
Where Li2VOF4 is used.
Frequently Asked Questions
Common questions about Li2VOF4, answered from cross-validated data.
What is Li2VOF4?
Li2VOF4 is a semiconducting oxyfluoride material that is considered a viable target for experimental synthesis due to its favorable thermodynamic stability.
What is Li2VOF4 used for?
What is the band gap of Li2VOF4?
Is Li2VOF4 a metal, semiconductor, or insulator?
Is Li2VOF4 thermodynamically stable?
What is the crystal structure of Li2VOF4?
What is the density of Li2VOF4?
How many polymorphs of Li2VOF4 are known?
What elements does Li2VOF4 contain?
Where does the data for Li2VOF4 come from?
How It Compares
As a relatively unexplored member of the oxyfluoride family, Li2VOF4 serves as a foundational example of how vanadium-based coordination environments can stabilize complex anionic lattices. Unlike more common binary oxides, this compound leverages the electronegativity differences between oxygen and fluorine to influence its electronic band structure and structural stability.
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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