LiF
Lithium fluoride · LiF
Lithium fluoride is an inorganic salt that appears as a colorless crystalline solid. It is primarily utilized in specialized optical components and as a component in molten salt mixtures for nuclear and industrial processes.
FLi
Overview
Key Properties
Cross-validated computational properties for Lithium fluoride, aggregated across 4 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.
7.56–8.72 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
187
4 databases, 30 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 8.72 | 0.0000 | -5.945 | 2.53 |
| P63mc (No. 186) | hexagonal | 0.00 | 0.0244 | -5.921 | 2.21 |
| Pm-3m (No. 221) | cubic | 7.56 | 0.2875 | -5.658 | 2.57 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.03 |
| P21/c (No. 14) | Monoclinic | — | — | — | 1.66 |
| Cm (No. 8) | Monoclinic | — | — | — | 1.04 |
| Cm (No. 8) | Monoclinic | — | — | — | 1.69 |
| C2/m (No. 12) | Monoclinic | — | — | — | 1.94 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.32 |
| Cm (No. 8) | Monoclinic | — | — | — | 1.11 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.64 |
| Cm (No. 8) | Monoclinic | — | — | — | 1.49 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting LiF.
Sol-Gel
Procedure available · ceder_solid_state
Uses
Applications
Where Lithium fluoride is used.
Optical windowsPrismsMolten salt reactorsFlux for welding and brazingElectrolyte component in batteries
Reference
Frequently Asked Questions
Common questions about Lithium fluoride, answered from cross-validated data.
What is LiF?
Lithium fluoride is an inorganic salt that appears as a colorless crystalline solid. It is primarily utilized in specialized optical components and as a component in molten salt mixtures for nuclear and industrial processes.
More questions
What is LiF used for?
Lithium fluoride (LiF) is used in optical windows, prisms, molten salt reactors, flux for welding and brazing, and electrolyte component in batteries.
What is the band gap of LiF?
Lithium fluoride (LiF) has a DFT-computed band gap of 7.56–8.72 eV across 187 reported structures.
Is LiF a metal, semiconductor, or insulator?
With a wide band gap up to 8.72 eV it is an insulator / wide-band-gap material.
Is LiF thermodynamically stable?
Yes — Lithium fluoride (LiF) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of LiF?
The lowest-energy reported polymorph of Lithium fluoride (LiF) is cubic symmetry, space group Fm-3m (No. 225).
What is the density of LiF?
The computed density of the ground-state structure of Lithium fluoride (LiF) is 2.53 g/cm³.
How many polymorphs of LiF are known?
187 structures of LiF are reported across 4 databases, spanning 30 distinct space groups.
How is LiF synthesized?
Literature-reported routes for LiF include sol-gel.
What elements does LiF contain?
Lithium fluoride (LiF) contains F and Li (2 elements).
Where does the data for LiF come from?
LiF data is cross-referenced from materials_project, mpaloe, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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