LiSbF6
Lithium hexafluoroantimonate · Lithium fluoroantimonate
Lithium hexafluoroantimonate is a stable, wide-gap insulating salt used in specialized electrochemical research.
About Lithium hexafluoroantimonate
Lithium hexafluoroantimonate is a thermodynamically stable inorganic compound characterized by its insulating electronic nature. As a member of the complex fluoride family, it possesses a robust structural framework that has been documented across multiple crystallographic studies.
Its inherent stability and electronic properties make it a subject of interest for researchers investigating specialized electrolyte systems and ionic conductors. The compound serves as a critical reference point for understanding the behavior of lithium-based fluoroantimonate salts in various chemical environments.
Key Properties
Cross-validated computational properties for Lithium 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 LiSbF6. 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 LiSbF6, 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. |
|---|---|---|---|---|---|
| — | — | 5.36 | 0.0000 | -2.819 | — |
| R-3 (No. 148) | trigonal | 4.93 | 0.0000 | -5.058 | 4.11 |
| R-3 (No. 148) | trigonal | 4.91 | 0.0000 | -2.615 | — |
| — | — | 5.30 | 0.0324 | -2.787 | — |
| R-3 (No. 148) | trigonal | — | — | — | 3.81 |
| R-3 (No. 148) | trigonal | — | — | — | 3.56 |
| R-3 (No. 148) | trigonal | — | — | — | 3.67 |
Applications
Where Lithium hexafluoroantimonate is used.
Frequently Asked Questions
Common questions about Lithium hexafluoroantimonate, answered from cross-validated data.
What is LiSbF6?
Lithium hexafluoroantimonate is a stable, wide-gap insulating salt used in specialized electrochemical research.
What is LiSbF6 used for?
What is the band gap of LiSbF6?
Is LiSbF6 a metal, semiconductor, or insulator?
Is LiSbF6 thermodynamically stable?
What is the crystal structure of LiSbF6?
What is the density of LiSbF6?
How many polymorphs of LiSbF6 are known?
What elements does LiSbF6 contain?
Where does the data for LiSbF6 come from?
How It Compares
As a thermodynamically stable phase, this compound represents a well-defined structural archetype within the broader class of complex lithium fluoride salts. It serves as a foundational example for studying the interplay between electronegative fluorine coordination and stable alkali metal lattices.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze LiSbF6 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →