LiSbF4
LiSbF4 is a thermodynamically stable, insulating inorganic compound composed of lithium, antimony, and fluorine.
About LiSbF4
LiSbF4 is a complex inorganic compound composed of lithium, antimony, and fluorine. As a wide-band-gap insulator, it exhibits distinct electronic properties that make it a subject of interest for researchers investigating stable ionic or covalent frameworks. Its position on the thermodynamic convex hull indicates high stability under standard conditions, suggesting a robust crystalline architecture.
With multiple reported structures across major materials databases, this compound serves as a valuable reference point for understanding the behavior of complex fluorinated salts. Its structural diversity highlights the flexibility of its atomic arrangement, which is critical for predicting how such materials might perform in specialized chemical or electrochemical environments.
Key Properties
Cross-validated computational properties for LiSbF4, 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 LiSbF4. 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 LiSbF4, 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. |
|---|---|---|---|---|---|
| P213 (No. 198) | cubic | 5.29 | 0.0000 | -2.710 | — |
| P213 (No. 198) | cubic | 5.14 | 0.0010 | -5.132 | 4.33 |
| — | — | 3.93 | 0.0348 | -2.762 | — |
| P1 (No. 1) | triclinic | 3.68 | 0.0733 | -5.060 | 3.40 |
| P213 (No. 198) | cubic | — | — | — | 3.93 |
| P213 (No. 198) | cubic | — | — | — | 4.17 |
| P213 (No. 198) | cubic | — | — | — | 4.05 |
Frequently Asked Questions
Common questions about LiSbF4, answered from cross-validated data.
What is LiSbF4?
LiSbF4 is a thermodynamically stable, insulating inorganic compound composed of lithium, antimony, and fluorine.
What is the band gap of LiSbF4?
Is LiSbF4 a metal, semiconductor, or insulator?
Is LiSbF4 thermodynamically stable?
What is the crystal structure of LiSbF4?
How many polymorphs of LiSbF4 are known?
What elements does LiSbF4 contain?
Where does the data for LiSbF4 come from?
How It Compares
As a unique inorganic compound, LiSbF4 occupies a specialized niche within the broader landscape of complex fluorides. While it does not share a direct structural family with other common compounds in this database, its high thermodynamic stability and insulating character distinguish it as a reliable candidate for fundamental studies in solid-state chemistry.
Data sources & attribution
- 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)
- 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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