Perhalogenated Lithium Closo-Dodecaborate Crystal Structures and Conductivity Data

Agnieszka Prus published crystal structure and ionic conductivity data for perhalogenated lithium closo-dodecaborate salts on June 4, 2026. The dataset includes results for Li2B12X12 compounds (X = F, Cl, Br, I) characterized by X-ray diffraction, thermal analysis, and spectroscopy over a wide temperature range. It contains measured ionic conductivity values, such as 0.12 S cm–1 for Li2B12Cl12 at ≈870 K.

Use Cases

• Modeling structure-property relationships in solid electrolytes based on the described crystal symmetries.
• Benchmarking computational chemistry simulations against the provided experimental conductivity measurements.
• Screening candidate materials for battery applications based on the reported thermal and electrochemical stability.

Strengths

• Includes specific ionic conductivity measurements, such as 0.12 S cm–1 for Li2B12Cl12.
• Reports polymorphic transition temperatures, like 859 K for Li2B12Cl12.
• Describes multiple characterization methods: X-ray diffraction, thermal analysis, FTIR, Raman spectroscopy, and DFT calculations.

Limitations

• Dataset is very small at 22.7 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

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

Freshness

Last updated 2026-06-04 20:04:19; freshness should be verified.