NaSbF6
sodium hexafluoroantimonate · sodium antimonate fluoride
Sodium hexafluoroantimonate is a stable, insulating fluoride salt utilized in advanced electrochemical and chemical synthesis applications.
About sodium hexafluoroantimonate
Sodium hexafluoroantimonate is a robust inorganic fluoride compound characterized by its wide-gap insulating electronic structure. As a thermodynamically stable material located on the convex hull, it exhibits significant structural integrity, which is essential for its role in specialized chemical applications. The compound is frequently studied for its chemical stability and its utility as a precursor or electrolyte component in high-performance electrochemical systems. Its predictable behavior under various conditions makes it a reliable candidate for research involving complex fluoride chemistry and ionic transport mechanisms.
Key Properties
Cross-validated computational properties for sodium hexafluoroantimonate, 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 NaSbF6. 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 NaSbF6, 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. |
|---|---|---|---|---|---|
| — | — | 5.45 | 0.0000 | -2.813 | — |
| Fm-3m (No. 225) | cubic | 4.92 | 0.0000 | -2.568 | — |
| Fm-3m (No. 225) | cubic | 4.88 | 0.0000 | -4.982 | 3.04 |
| Pa-3 (No. 205) | cubic | 6.12 | 0.0012 | -4.981 | 3.06 |
| — | — | 5.02 | 0.0097 | -2.803 | — |
| Pa-3 (No. 205) | cubic | 4.76 | 0.0185 | -4.964 | 2.95 |
| — | — | 5.29 | 0.0343 | -2.779 | — |
| — | — | 4.95 | 0.0399 | -2.773 | — |
| — | — | 5.12 | 0.0689 | -2.744 | — |
| Fm-3m (No. 225) | cubic | — | — | — | 2.90 |
| Fm-3m (No. 225) | cubic | — | — | — | 2.83 |
| Fm-3m (No. 225) | cubic | — | — | — | 3.12 |
Applications
Where sodium hexafluoroantimonate is used.
Frequently Asked Questions
Common questions about sodium hexafluoroantimonate, answered from cross-validated data.
What is NaSbF6?
Sodium hexafluoroantimonate is a stable, insulating fluoride salt utilized in advanced electrochemical and chemical synthesis applications.
What is NaSbF6 used for?
What is the band gap of NaSbF6?
Is NaSbF6 a metal, semiconductor, or insulator?
Is NaSbF6 thermodynamically stable?
What is the crystal structure of NaSbF6?
How many polymorphs of NaSbF6 are known?
What elements does NaSbF6 contain?
Where does the data for NaSbF6 come from?
How It Compares
As a standalone member of its chemical class in this context, sodium hexafluoroantimonate serves as a benchmark for stability and insulating performance. Its position on the convex hull underscores its reliability compared to less stable fluoride complexes, establishing it as a foundational material for exploring the broader properties of hexafluoroantimonate salts.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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