Perhalogenated Lithium Closo-Dodecaborate Crystal Structures and Conductivity

A 2026 study by Agnieszka Prus systematically examines the crystal structures and ion transport properties of perhalogenated lithium closo-dodecaborate salts Li2B12X12 (X = F, Cl, Br, I). The dataset includes structural data determined by X-ray diffraction over a wide temperature range, complemented by thermal analysis, FTIR, Raman spectroscopy, and DFT calculations. It reports ionic conductivity values up to 0.12 S cm–1 for Li2B12Cl12 at approximately 870 K.

Use Cases

• Training models to predict ionic conductivity based on anion type and crystal structure.
• Analyzing the relationship between anion size/mass and polymorphic transition temperatures.
• Benchmarking DFT calculations against experimental X-ray diffraction and spectroscopic data.

Strengths

• Includes experimental data for four distinct perhalogenated salts (Li2B12F12, Li2B12Cl12, Li2B12Br12, Li2B12I12).
• Reports specific high-temperature ionic conductivity values (e.g., 0.12 S cm–1 for Li2B12Cl12).
• Provides polymorphic transition temperatures (e.g., 859 K for Li2B12Cl12).
• Combines multiple characterization techniques: X-ray diffraction, thermal analysis, FTIR, Raman spectroscopy, and DFT calculations.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is very small (69.4 KB), indicating limited scope.

Provenance

Source

Agnieszka Prus via figshare

Collection Method

Experimental synthesis, X-ray diffraction, thermal analysis, spectroscopy, and DFT calculations.

Freshness

Last updated 2026-06-04 20:04:17; freshness should be verified.