Single Crystal Growth and Thermodynamic Stability of Li17Si4
2013 (English)In: Chemistry of Materials, ISSN 0897-4756, E-ISSN 1520-5002, Vol. 25, no 9, 1960-1967 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2013. Vol. 25, no 9, 1960-1967 p.
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
Materials Chemistry Physical Chemistry
IdentifiersURN: urn:nbn:se:su:diva-92028DOI: 10.1021/cm400612kISI: 000319184600065OAI: oai:DiVA.org:su-92028DiVA: diva2:637307
FunderSwedish Research Council, 2010-4827