K2TiF6
Potassium hexafluorotitanate · Potassium titanium fluoride
Potassium hexafluorotitanate is a stable, insulating fluoride compound used primarily in industrial surface treatment and metallurgical applications.
About Potassium hexafluorotitanate
Potassium hexafluorotitanate is a thermodynamically stable inorganic compound characterized by its insulating electronic properties. As a fluoride-based material, it serves as a critical chemical intermediate in various industrial processes requiring precise titanium and fluorine chemistry.
Its structural reliability is evidenced by its presence on the convex hull, making it a robust candidate for applications where chemical consistency is paramount. The compound is frequently utilized in surface finishing and as a precursor for specialized metallurgical treatments.
Key Properties
Cross-validated computational properties for Potassium hexafluorotitanate, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of K2TiF6. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for K2TiF6, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 4.74 | 0.0000 | -5.939 | 3.10 |
| P-3m1 (No. 164) | trigonal | 4.70 | 0.0000 | -3.433 | — |
| — | — | 4.63 | 0.0000 | -3.459 | — |
| — | — | 4.83 | 0.0325 | -3.426 | — |
| — | — | 4.88 | 0.0342 | -3.424 | — |
| — | — | 4.86 | 0.0367 | -3.422 | — |
| — | — | 3.60 | 0.1249 | -3.334 | — |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.03 |
| P-3m1 (No. 164) | trigonal | — | — | — | 2.85 |
| P-3m1 (No. 164) | trigonal | — | — | — | 2.93 |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.00 |
| P-3m1 (No. 164) | trigonal | — | — | — | 2.99 |
Synthesis Routes
Literature-extracted synthesis procedures targeting K2TiF6.
Applications
Where Potassium hexafluorotitanate is used.
Frequently Asked Questions
Common questions about Potassium hexafluorotitanate, answered from cross-validated data.
What is K2TiF6?
Potassium hexafluorotitanate is a stable, insulating fluoride compound used primarily in industrial surface treatment and metallurgical applications.
What is K2TiF6 used for?
What is the band gap of K2TiF6?
Is K2TiF6 a metal, semiconductor, or insulator?
Is K2TiF6 thermodynamically stable?
What is the crystal structure of K2TiF6?
What is the density of K2TiF6?
How many polymorphs of K2TiF6 are known?
How is K2TiF6 synthesized?
What elements does K2TiF6 contain?
Where does the data for K2TiF6 come from?
How It Compares
As a stable, wide-gap insulator, this compound represents a foundational example of a complex metal fluoride, serving as a benchmark for stability and chemical reactivity within its class of titanium-based salts.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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