Journal
CHEMISTRY OF MATERIALS
Volume 25, Issue 9, Pages 1960-1967Publisher
AMER CHEMICAL SOC
DOI: 10.1021/cm400612k
Keywords
Li17Si4; lithium ion battery; lithium silicides; lithium-silicon system; Li-Si system; lithium-silicon phase diagram; Li-Si phase diagram; isothermal melt centrifugation; crystal growth
Funding
- Fonds der chemischen Industrie
- TUM Graduate School
- Swedish Research Council [2010-4827]
- Deutsche Forschungsgemeinschaft [FA 198/11-1]
- National Science Foundation [DMR-1007557]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1007557] Funding Source: National Science Foundation
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Single crystals of Li17Si4 were synthesized from melts LixSi100-x (x > 85) at various temperatures and isolated by isothermal centrifugation. Li17Si4 crystallizes in the space group F (4) over bar 3m (a = 18.7259(1) angstrom, Z = 20). The highly air and moisture sensitive compound is isotypic with Li17Si4. represents a new compound and thus the lithium-richest phase in the binary system Li-Si superseding known Li21Si5 (Li16.8Si4). As previously shown Li22Si5 (Li17.6Si4) has been determined incorrectly. The findings are supported by theoretical calculations of the electronic structure, total energies, and structural optimizations using first-principles methods. Results from melt equilibration experiments and differential scanning calorimetry investigations suggest that Li17Si4 decomposes peritectically at 481 +/- 2 degrees C to Li4Si and melt. In addition a detailed investigation of the Li-Si phase system at the Li rich side by thermal analysis using differential scanning calorimetry is given.
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