K2VO2F3
K2VO2F3 is a stable, semiconducting oxyfluoride compound characterized by a well-defined crystalline structure.
About K2VO2F3
K2VO2F3 is a complex oxyfluoride compound that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement of potassium, vanadium, oxygen, and fluorine atoms.
This material is of significant interest in solid-state chemistry due to its structural versatility, evidenced by multiple reported crystallographic configurations. Its stability suggests potential for integration into functional electronic or electrochemical systems where precise control over anionic composition is required.
Key Properties
Cross-validated computational properties for K2VO2F3, 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 K2VO2F3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.98 | 0.0000 | -6.171 | 2.88 |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | Orthorhombic | — | — | — | 3.08 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 2.88 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 2.94 |
Applications
Where K2VO2F3 is used.
Frequently Asked Questions
Common questions about K2VO2F3, answered from cross-validated data.
What is K2VO2F3?
K2VO2F3 is a stable, semiconducting oxyfluoride compound characterized by a well-defined crystalline structure.
What is K2VO2F3 used for?
What is the band gap of K2VO2F3?
Is K2VO2F3 a metal, semiconductor, or insulator?
Is K2VO2F3 thermodynamically stable?
What is the crystal structure of K2VO2F3?
What is the density of K2VO2F3?
How many polymorphs of K2VO2F3 are known?
What elements does K2VO2F3 contain?
Where does the data for K2VO2F3 come from?
How It Compares
As a distinct oxyfluoride, K2VO2F3 serves as a foundational example of how vanadium-based anionic frameworks can achieve thermodynamic stability. Within the broader landscape of complex inorganic salts, it highlights the unique electronic tuning possible when balancing oxide and fluoride environments in a single lattice.
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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