LiI
Lithium iodide · LiI
Lithium iodide is a stable, insulating salt widely used in electrochemical devices and chemical synthesis.
About Lithium iodide
Lithium iodide is a robust, thermodynamically stable inorganic compound characterized by its insulating electronic nature. As a wide-band-gap material, it serves as a foundational component in various electrochemical systems where stable ionic conductivity is required. Its structural reliability makes it a subject of extensive research across multiple crystallographic databases. The compound is primarily utilized in specialized battery technologies and as a reagent in organic synthesis, benefiting from its unique chemical reactivity and stability profile. Its ability to maintain structural integrity under diverse conditions underscores its importance in high-performance material science applications.
Key Properties
Cross-validated computational properties for Lithium iodide, 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 LiI. 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 LiI, 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. |
|---|---|---|---|---|---|
| — | — | 4.61 | 0.0000 | -1.322 | — |
| P63mc (No. 186) | hexagonal | 4.38 | 0.0000 | -3.139 | 3.41 |
| P1 (No. 1) | triclinic | 4.37 | 0.0000 | -1.334 | — |
| — | — | 4.66 | 0.0011 | -1.321 | — |
| — | — | 4.50 | 0.0027 | -1.319 | — |
| Fm-3m (No. 225) | cubic | 4.23 | 0.0287 | -3.110 | 4.18 |
| P63/mmc (No. 194) | hexagonal | 4.23 | 0.0289 | -3.110 | 4.15 |
| — | — | 4.63 | 0.0325 | -1.289 | — |
| — | — | 4.48 | 0.0353 | -1.287 | — |
| — | — | 4.56 | 0.0353 | -1.287 | — |
| — | — | 4.53 | 0.0354 | -1.287 | — |
| — | — | 4.51 | 0.0355 | -1.286 | — |
Applications
Where Lithium iodide is used.
Patent Landscape
1 patent reference LiI or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 7722988 | All-temperature LiFeS2 battery with ether and low concentration LiI electrolyte | — | — |
Frequently Asked Questions
Common questions about Lithium iodide, answered from cross-validated data.
What is LiI?
Lithium iodide is a stable, insulating salt widely used in electrochemical devices and chemical synthesis.
What is LiI used for?
What is the band gap of LiI?
Is LiI a metal, semiconductor, or insulator?
Is LiI thermodynamically stable?
What is the crystal structure of LiI?
What is the density of LiI?
How many polymorphs of LiI are known?
What elements does LiI contain?
Where does the data for LiI come from?
How It Compares
As a standalone material in this context, lithium iodide represents a benchmark for stable, wide-band-gap halides. It serves as a vital reference point for understanding the fundamental behavior of lithium-based ionic conductors, providing a clear model for how electronic insulation and structural stability can be balanced in simple salt systems.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
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