Perhalogenated Lithium Closo-Dodecaborate Crystal Structures and Conductivity

35.0 KB of crystallographic information file (CIF) data for lithium perhalogenated closo-dodecaborate salts (Li2B12X12, X = F, Cl, Br, I). The dataset, authored by Agnieszka Prus and last updated in June 2026, contains structures determined by X-ray diffraction over a wide temperature range, with ionic conductivity values up to 0.12 S cm–1 reported.

Use Cases

• Training models to predict ionic conductivity based on crystal structure and anion type.
• Benchmarking computational chemistry methods against experimental crystallographic data.
• Analyzing the relationship between anion size/mass and polymorphic transition temperatures.
• Studying the effect of structural disorder on Li+ ion transport in solid electrolytes.

Strengths

• Includes data for four distinct perhalogenated salts (X = F, Cl, Br, I) enabling comparative analysis.
• Reports specific high-temperature ionic conductivity values, such as 0.12 S cm–1 for Li2B12Cl12.
• Contains structures determined over a wide temperature range, likely capturing phase behavior.

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 small (35.0 KB), indicating limited scope.

Provenance

Source

figshare

Collection Method

Data was generated through X-ray diffraction, thermal analysis, FTIR and Raman spectroscopy, and DFT calculations.

Freshness

Last updated 2026-06-04 20:04:14; freshness should be verified.