LiBF4
Lithium tetrafluoroborate · Lithium borofluoride
Lithium tetrafluoroborate is an insulating salt primarily used as an electrolyte in lithium-ion batteries to enable efficient ion movement.
About Lithium tetrafluoroborate
Lithium tetrafluoroborate is a thermodynamically stable inorganic compound that functions as a wide-gap insulator. Its chemical structure allows it to serve as a vital source of lithium ions in non-aqueous electrochemical systems, providing essential ionic conductivity for energy storage devices.
Due to its favorable stability profile, this compound is a standard choice for electrolyte formulations. It is particularly valued for its role in enhancing the performance and safety characteristics of lithium-based power sources under various operating conditions.
Key Properties
Cross-validated computational properties for Lithium tetrafluoroborate, 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 LiBF4. 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 LiBF4, 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. |
|---|---|---|---|---|---|
| — | — | 9.81 | 0.0000 | -3.161 | — |
| P3121 (No. 152) | trigonal | 8.75 | 0.0000 | -3.062 | — |
| P3121 (No. 152) | trigonal | 8.25 | 0.0000 | -5.960 | 2.22 |
| — | — | 9.56 | 0.0088 | -3.153 | — |
| P3121 (No. 152) | trigonal | — | — | — | 2.05 |
| P2/m (No. 10) | monoclinic | — | — | — | 3.39 |
| P2/m (No. 10) | monoclinic | — | — | — | 3.45 |
| P2/m (No. 10) | monoclinic | — | — | — | 2.71 |
Applications
Where Lithium tetrafluoroborate is used.
Patent Landscape
2 patents reference LiBF4 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 6623717 | Process for the preparation of LiBF4 | — | — |
| 6537512 | Method for producing highly pure LiBF4 | — | — |
Frequently Asked Questions
Common questions about Lithium tetrafluoroborate, answered from cross-validated data.
What is LiBF4?
Lithium tetrafluoroborate is an insulating salt primarily used as an electrolyte in lithium-ion batteries to enable efficient ion movement.
What is LiBF4 used for?
What is the band gap of LiBF4?
Is LiBF4 a metal, semiconductor, or insulator?
Is LiBF4 thermodynamically stable?
What is the crystal structure of LiBF4?
How many polymorphs of LiBF4 are known?
What elements does LiBF4 contain?
Where does the data for LiBF4 come from?
How It Compares
As a prominent electrolyte salt, this compound represents a foundational material in the field of lithium-based ionic conductors. It is favored for its reliable thermodynamic stability and its ability to facilitate efficient ion transport, serving as a benchmark material for researchers developing advanced battery chemistries.
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)
- 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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