Perhalogenated Lithium Closo-Dodecaborate Crystal Structures and Conductivity Data

A 2026 study by Agnieszka Prus provides crystal structure and ionic conductivity data for perhalogenated lithium closo-dodecaborate salts (Li2B12X12, X = F, Cl, Br, I). The dataset includes structural data determined by X-ray diffraction across a wide temperature range, thermal analysis, and spectroscopic characterization. Ionic conductivity values reach up to 0.12 S cm–1 for Li2B12Cl12 at approximately 870 K.

Use Cases

• Modeling ion transport mechanisms based on crystal structure data.
• Benchmarking computational chemistry methods against experimental structural and conductivity data.
• Screening candidate solid electrolyte materials based on reported high-temperature conductivity values.
• Analyzing the relationship between anion size, polymorphic transitions, and ionic conductivity.

Strengths

• Includes specific ionic conductivity values (e.g., 0.12 S cm–1 for Li2B12Cl12).
• Reports polymorphic transition temperatures (e.g., 859 K for Li2B12Cl12).
• Covers four distinct perhalogenated salts (X = F, Cl, Br, I).

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 (19.2 KB), indicating limited scope.

Provenance

Source

figshare

Collection Method

Data generated from systematic examination of synthesized compounds using X-ray diffraction, thermal analysis, FTIR, Raman spectroscopy, and DFT calculations.

Freshness

Last updated 2026-06-04 20:04:18.