The crystal and electronic structures of the Li{sub 2-x}Ag{sub 1+x}In{sub 3} (x=0.05) indide
- Institute for Applied Materials (IAM), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, D-76344 Eggenstein-Leopoldshafen (Germany)
- Department of Inorganic Chemistry, Ivan Franko Lviv National University, Kyryla and Mefodiya Street, 6, 79005 Lviv (Ukraine)
- Materials Science, Darmstadt University of Technology, Petersenstrasse 23, D-64287 Darmstadt (Germany)
The crystal structure of Li{sub 2-x}Ag{sub 1+x}In{sub 3} (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) A, b=3.198 (1) A, c=8.043 (3) A at 296 K) with 12 atoms per unit cell and represents a new structure type. The structure of Li{sub 2-x}Ag{sub 1+x}In{sub 3} is closely related to the LaCoAl{sub 4} structure and belongs to the structural family, the representative members of which may be derived from the hexagonal AlB{sub 2} 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. - Graphical abstract: The crystal structure of Li{sub 2-x}Ag{sub 1+x}In{sub 3} (x=0.05) indide. Highlights: Black-Right-Pointing-Pointer The crystal structure of Li{sub 2-x}Ag{sub 1+x}In{sub 3} has been determined on a single crystal. Black-Right-Pointing-Pointer A detailed crystal chemical analysis of Li{sub 2-x}Ag{sub 1+x}In{sub 3} was performed. Black-Right-Pointing-Pointer The electronic structure of the title compound was calculated.
- OSTI ID:
- 22131184
- Journal Information:
- Journal of Solid State Chemistry, Vol. 197; Other Information: Copyright (c) 2012 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
Similar Records
Doping effects of Li-Sb content on the structure and electrical properties of [(Na{sub 0.5}K{sub 0.5}){sub 1-x}(Li){sub x}(Sb){sub x}(Nb){sub 1} {sub -x}O{sub 3}] lead-free piezoelectric ceramics
Synthesis, structure and properties of SrAu{sub 3}In{sub 3} and EuAu{sub 3}In{sub 3}-New indides with gold zig-zag chains