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Title: The crystal and electronic structures of the Li{sub 2-x}Ag{sub 1+x}In{sub 3} (x=0.05) indide

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.
Authors:
 [1] ;  [2] ;  [3] ;  [2] ;  [4] ;  [1] ;  [5]
  1. Institute for Applied Materials (IAM), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, D-76344 Eggenstein-Leopoldshafen (Germany)
  2. Department of Inorganic Chemistry, Ivan Franko Lviv National University, Kyryla and Mefodiya Street, 6, 79005 Lviv (Ukraine)
  3. (Poland)
  4. Materials Science, Darmstadt University of Technology, Petersenstrasse 23, D-64287 Darmstadt (Germany)
  5. (KIT), Engesserstr. 15, 76131 Karlsruhe (Germany)
Publication Date:
OSTI Identifier:
22131184
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 197; Other Information: Copyright (c) 2012 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CHEMICAL ANALYSIS; ELECTRONIC STRUCTURE; INTERACTIONS; INTERMETALLIC COMPOUNDS; LITHIUM; MONOCRYSTALS; ORTHORHOMBIC LATTICES; PMMA; SPACE GROUPS; TANTALUM; X-RAY DIFFRACTION