The crystal and electronic structures of the Li2−xAg1+xIn3 (x=0.05) indide

• Published in: Journal of solid state chemistry 2013-01, Vol.197, p.248-253
• Main Authors: Chumak, Ihor, Pavlyuk, Volodymyr, Dmytriv, Grygoriy, Pauly, Hermann, Ehrenberg, Helmut
• Format: Article
• Language: English
• Subjects: Condensed matter: structure, mechanical and thermal properties; Crystal structure; Electronic structure calculation; Exact sciences and technology; Intermetallic compound; Physics; Single crystal X-ray diffraction; Structure of solids and liquids; crystallography; Structure of specific crystalline solids
• ISSN: 0022-4596; 1095-726X
• DOI: 10.1016/j.jssc.2012.08.049

The crystal structure of Li2−xAg1+xIn3 (x=0.05) has been determined on a single crystal synthesized from the elements in a tantalum crucible. The compound crystallizes in orthorhombic space group Pmma (a=9.325 (3) Å, b=3.198 (1) Å, c=8.043 (3) Å at 296K) with 12atoms per unit cell and represents a new structure type. The structure of Li2−xAg1+xIn3 is closely related to the LaCoAl4 structure and belongs to the structural family, the representative members of which may be derived from the hexagonal AlB2 structure type by a combination of internal deformation and substitution. The strong In–In interaction and close to zero electrons concentration around Li and Ag atoms, calculated by LTMO, allow to suggest high mobility of lithium atoms located within the channels formed by the strongly waved [–In–In–] polyanionic chains. The crystal structure of Li2−xAg1+xIn3 (x=0.05) indide. [Display omitted] ► The crystal structure of Li2−xAg1+xIn3 has been determined on a single crystal. ► A detailed crystal chemical analysis of Li2−xAg1+xIn3 was performed. ► The electronic structure of the title compound was calculated.