K2NiF6
K2NiF6 is a stable, semiconducting inorganic fluoride compound used primarily in specialized chemical synthesis.
About K2NiF6
K2NiF6 is a complex fluoride characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement of potassium, nickel, and fluorine atoms.
This compound is of significant interest in materials science due to its stable configuration and unique electronic properties. It serves as a specialized reagent in inorganic chemistry, particularly in processes requiring strong fluorinating agents or specific nickel oxidation states.
Key Properties
Cross-validated computational properties for K2NiF6, 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 K2NiF6. 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 K2NiF6, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 2.34 | 0.0000 | -4.554 | 3.25 |
| Fm-3m (No. 225) | cubic | 1.53 | 0.0000 | -2.365 | — |
| — | — | 1.50 | 0.0175 | -2.420 | — |
| — | — | 1.48 | 0.0332 | -2.404 | — |
| — | — | 1.59 | 0.0568 | -2.380 | — |
| — | — | 0.29 | 0.3397 | -2.097 | — |
| Fm-3m (No. 225) | cubic | — | — | — | 3.11 |
| Fm-3m (No. 225) | cubic | — | — | — | 3.06 |
| Fm-3m (No. 225) | cubic | — | — | — | 2.98 |
Applications
Where K2NiF6 is used.
Frequently Asked Questions
Common questions about K2NiF6, answered from cross-validated data.
What is K2NiF6?
K2NiF6 is a stable, semiconducting inorganic fluoride compound used primarily in specialized chemical synthesis.
What is K2NiF6 used for?
What is the band gap of K2NiF6?
Is K2NiF6 a metal, semiconductor, or insulator?
Is K2NiF6 thermodynamically stable?
What is the crystal structure of K2NiF6?
What is the density of K2NiF6?
How many polymorphs of K2NiF6 are known?
What elements does K2NiF6 contain?
Where does the data for K2NiF6 come from?
How It Compares
As a distinct fluoride compound, K2NiF6 occupies a specialized niche in inorganic chemistry. While it shares the general characteristics of transition metal fluorides, its specific stoichiometry and stable electronic profile distinguish it from more common binary or ternary fluoride 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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