Perhalogenated Lithium Closo-Dodecaborate Crystal Structures and Conductivity Data

Lithium closo-dodecaborate salts Li2B12X12 (X = F, Cl, Br, I) were isolated and characterized over a wide temperature range. Agnieszka Prus published this dataset on figshare in June 2026, containing Crystallographic Information Files (CIF) for these solid electrolyte materials. The data includes ionic conductivity values up to 0.12 S cm–1 for Li2B12Cl12 at approximately 870 K.

Use Cases

• Modeling ion transport mechanisms based on structural disorder described in the paper.
• Benchmarking computational chemistry methods against experimental crystal structures and phase transition temperatures.
• Screening candidate solid electrolyte materials based on reported high-temperature ionic conductivity values.

Strengths

• Includes specific ionic conductivity measurements (e.g., 0.12 S cm–1 for Li2B12Cl12).
• Reports polymorphic transition temperatures (e.g., 859 K for Li2B12Cl12).
• Data is associated with a systematic study using X-ray diffraction, thermal analysis, and spectroscopy.

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 (28.1 KB), indicating limited scope.

Provenance

Source

figshare

Collection Method

Experimental data from X-ray diffraction, thermal analysis, FTIR, Raman spectroscopy, and DFT calculations.

Freshness

Last updated 2026-06-04 20:04:21; freshness should be verified.