F6K6O8Ti2
F6K6O8Ti2 is a semiconducting oxyfluoride compound investigated as a potential lead-free piezoelectric material.
About F6K6O8Ti2
F6K6O8Ti2 is a complex oxyfluoride compound classified within the lead-free piezoelectric materials family. As a semiconducting material, it represents a unique intersection of titanium-based chemistry and halide incorporation, offering a distinct electronic profile compared to traditional oxide-only perovskites. Its structural diversity is highlighted by multiple reported configurations across various materials databases, reflecting ongoing interest in its potential for specialized electronic applications. Despite its thermodynamic positioning above the stability hull, the compound remains a subject of investigation for researchers exploring non-traditional piezoelectric frameworks. It serves as a model for understanding how fluorine substitution influences the lattice dynamics and polarization mechanisms in titanium-based systems, which is critical for developing environmentally friendly alternatives to lead-containing ceramics.
Key Properties
Cross-validated computational properties for F6K6O8Ti2, 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 F6K6O8Ti2, 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 | 2.55 | 0.1243 | -5.782 | 2.64 |
| Cmc21 (No. 36) | — | — | — | — | — |
| — | — | — | — | — | 2.65 |
| Cmc21 (No. 36) | — | — | — | — | — |
Applications
Where F6K6O8Ti2 is used.
Frequently Asked Questions
Common questions about F6K6O8Ti2, answered from cross-validated data.
What is F6K6O8Ti2?
F6K6O8Ti2 is a semiconducting oxyfluoride compound investigated as a potential lead-free piezoelectric material.
What is F6K6O8Ti2 used for?
What is the band gap of F6K6O8Ti2?
Is F6K6O8Ti2 a metal, semiconductor, or insulator?
Is F6K6O8Ti2 thermodynamically stable?
What is the crystal structure of F6K6O8Ti2?
What is the density of F6K6O8Ti2?
How many polymorphs of F6K6O8Ti2 are known?
What elements does F6K6O8Ti2 contain?
Where does the data for F6K6O8Ti2 come from?
How It Compares
Within the lead-free piezoelectrics class.
Within the broad class of lead-free piezoelectrics, F6K6O8Ti2 occupies a niche position compared to highly stable, industrially established compounds like BaTiO3 or KTaO3. While materials such as BaTiO3 are celebrated for their robust thermodynamic stability and well-defined ferroelectric transitions, F6K6O8Ti2 is distinguished by its oxyfluoride composition, which deviates from the standard titanate and niobate architectures seen in NaNbO3 or Na2Ti3O7. Its metastable nature suggests that it may require specific synthesis pathways to achieve the desired phase, setting it apart from the more readily accessible perovskite siblings in this category.
Related Compounds
Other Lead-Free Piezoelectrics in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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