LiF
Lithium fluoride · LiF
Lithium fluoride is a stable, insulating salt used primarily for its exceptional optical transparency and resistance to radiation.
About Lithium fluoride
Lithium fluoride is a simple binary salt that exists as a thermodynamically stable crystal. It is characterized by a wide band gap, classifying it as a highly effective electrical insulator with significant optical transparency across a broad spectrum.
This material is widely utilized in specialized technical fields, particularly where high-energy radiation or ultraviolet light transmission is required. Its structural stability and electronic insulating behavior make it a fundamental component in advanced optical coatings and molten salt reactor technology.
Key Properties
Cross-validated computational properties for Lithium fluoride, 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 LiF. 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 LiF, 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. |
|---|---|---|---|---|---|
| — | — | 9.63 | 0.0000 | -3.150 | — |
| Fm-3m (No. 225) | cubic | 9.30 | 0.0000 | -3.190 | — |
| Fm-3m (No. 225) | cubic | 8.72 | 0.0000 | -5.076 | 2.53 |
| — | — | 9.58 | 0.0035 | -3.146 | — |
| — | — | 9.90 | 0.0063 | -3.144 | — |
| — | — | 10.25 | 0.0067 | -3.143 | — |
| — | — | 10.03 | 0.0071 | -3.143 | — |
| — | — | 9.97 | 0.0083 | -3.142 | — |
| — | — | 8.45 | 0.0200 | -3.130 | — |
| P63mc (No. 186) | hexagonal | 8.76 | 0.0244 | -5.052 | 2.21 |
| — | — | 8.27 | 0.0264 | -3.123 | — |
| Fm-3m (No. 225) | cubic | 9.48 | 0.0359 | -3.155 | — |
Applications
Where Lithium fluoride is used.
Patent Landscape
4 patents reference LiF or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 9382615 | Vapor deposition of LiF thin films | — | — |
| 7449238 | LiF-coated doped and undoped yttrium oxide | — | — |
| 10644309 | LiF-embedded SiG powder for lithium ion battery | — | — |
| 9909211 | Vapor deposition of LiF thin films | — | — |
Frequently Asked Questions
Common questions about Lithium fluoride, answered from cross-validated data.
What is LiF?
Lithium fluoride is a stable, insulating salt used primarily for its exceptional optical transparency and resistance to radiation.
What is LiF used for?
What is the band gap of LiF?
Is LiF a metal, semiconductor, or insulator?
Is LiF thermodynamically stable?
What is the crystal structure of LiF?
How many polymorphs of LiF are known?
What elements does LiF contain?
Where does the data for LiF come from?
How It Compares
As a fundamental inorganic salt, lithium fluoride serves as a benchmark for wide-gap insulating materials, providing a stable and well-understood structural framework that informs the study of other binary alkali halides.
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.
Analyze LiF in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →