LiCl
Lithium chloride · LiCl
Lithium chloride is a stable, insulating salt widely utilized for its chemical reactivity and moisture-absorbing properties.
About Lithium chloride
Lithium chloride is a fundamental inorganic salt characterized by its wide-gap insulating electronic structure. As a thermodynamically stable compound, it occupies a near-hull position, indicating high feasibility for synthesis and practical application in various chemical processes. Its ionic nature and high solubility make it a versatile reagent in laboratory and industrial settings. With an extensive library of reported structural configurations, it remains a heavily studied material for fundamental research and material science applications. Its ability to act as a desiccant and a flux in metallurgical processes highlights its utility beyond simple salt chemistry.
Key Properties
Cross-validated computational properties for Lithium chloride, 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 LiCl. 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 LiCl, 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. |
|---|---|---|---|---|---|
| Fmmm (No. 69) | orthorhombic | 6.50 | 0.0000 | -1.984 | — |
| — | — | 6.34 | 0.0000 | -2.020 | — |
| — | — | 6.35 | 0.0001 | -2.020 | — |
| P63mc (No. 186) | hexagonal | 5.98 | 0.0033 | -1.981 | — |
| P63mc (No. 186) | hexagonal | 6.65 | 0.0039 | -4.016 | 1.66 |
| — | — | 6.22 | 0.0040 | -2.016 | — |
| — | — | 6.25 | 0.0043 | -2.015 | — |
| — | — | 6.58 | 0.0190 | -2.001 | — |
| — | — | 6.78 | 0.0199 | -2.000 | — |
| — | — | 6.79 | 0.0222 | -1.998 | — |
| Fm-3m (No. 225) | cubic | 6.25 | 0.0243 | -3.995 | 2.14 |
| — | — | 6.83 | 0.0263 | -1.993 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiCl.
Applications
Where Lithium chloride is used.
Patent Landscape
1 patent reference LiCl or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 6063345 | Method of separating NaCl from a LiCl solution | — | — |
Frequently Asked Questions
Common questions about Lithium chloride, answered from cross-validated data.
What is LiCl?
Lithium chloride is a stable, insulating salt widely utilized for its chemical reactivity and moisture-absorbing properties.
What is LiCl used for?
What is the band gap of LiCl?
Is LiCl a metal, semiconductor, or insulator?
Is LiCl thermodynamically stable?
What is the crystal structure of LiCl?
What is the density of LiCl?
How many polymorphs of LiCl are known?
How is LiCl synthesized?
What elements does LiCl contain?
Where does the data for LiCl come from?
How It Compares
As a primary halide, lithium chloride serves as a benchmark material for understanding ionic bonding and structural stability in simple binary systems. It represents a foundational example of alkali metal halides, providing essential data for modeling electronic behavior in insulating crystalline solids.
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)
- 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)
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