Perhalogenated Lithium Closo-Dodecaborate Crystal Structures and Conductivity

Perhalogenated lithium closo-dodecaborate salts exhibit high Li+ ionic conductivity, reaching 0.12 S cm–1 for Li2B12Cl12 at ≈870 K. The dataset contains crystal structure information (CIF files) for Li2B12X12 (X = F, Cl, Br, I) determined by X-ray diffraction over a wide temperature range. It was authored by Agnieszka Prus and last updated on 2026-06-04.

Use Cases

• Modeling ion transport mechanisms based on crystal structure data
• Benchmarking DFT calculations against experimental structural and conductivity data
• Screening solid electrolyte candidates based on thermal stability and ionic conductivity values

Strengths

• Includes conductivity measurements up to 0.12 S cm–1 for specific compounds
• Covers four perhalogenated variants (X = F, Cl, Br, I) for comparative analysis
• Structures determined over a wide temperature range, enabling phase behavior study

Limitations

• Dataset size is only 28.1 KB, indicating limited scope
• Column-level documentation is absent; field semantics must be inferred after download
• Row count is unknown, which may limit suitability assessment

Provenance

Source

figshare

Collection Method

Compounds were isolated in anhydrous form and characterized using X-ray diffraction, thermal analysis, FTIR, Raman spectroscopy, and DFT calculations.

Freshness

Last updated 2026-06-04 20:04:23; freshness should be verified