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Title: CuLi{sub 2}Sn and Cu{sub 2}LiSn: Characterization by single crystal XRD and structural discussion towards new anode materials for Li-ion batteries

The stannides CuLi{sub 2}Sn (CSD-427095) and Cu{sub 2}LiSn (CSD-427096) were synthesized by induction melting of the pure elements and annealing at 400 °C. The phases were reinvestigated by X-ray powder and single-crystal X-ray diffractometry. Within both crystal structures the ordered CuSn and Cu{sub 2}Sn lattices form channels which host Cu and Li atoms at partly mixed occupied positions exhibiting extensive vacancies. For CuLi{sub 2}Sn, the space group F-43m. was verified (structure type CuHg{sub 2}Ti; a=6.295(2) Å; wR{sub 2}(F²)=0.0355 for 78 unique reflections). The 4(c) and 4(d) positions are occupied by Cu atoms and Cu+Li atoms, respectively. For Cu{sub 2}LiSn, the space group P6{sub 3}/mmc was confirmed (structure type InPt{sub 2}Gd; a=4.3022(15) Å, c=7.618(3) Å; wR{sub 2}(F²)=0.060 for 199 unique reflections). The Cu and Li atoms exhibit extensive disorder; they are distributed over the partly occupied positions 2(a), 2(b) and 4(e). Both phases seem to be interesting in terms of application of Cu–Sn alloys as anode materials for Li-ion batteries. - Highlights: • First single crystal investigation of CuLi{sub 2}Sn and Cu{sub 2}LiSn clarifies contradictions from literature. • Lithium atoms are ordered in channels, which is interesting for application as anode materials for lithium ion batteries. • Structural relationships to binarymore » Cu–Sn-phases are shown. • Close structural relationship between both ternary phases exists.« less
Authors:
 [1] ;  [2] ;  [1]
  1. Institute of Inorganic Chemistry (Materials Chemistry), University of Vienna, Währingerstraße 42, A-1090 Wien, Vienna (Austria)
  2. Institute of Mineralogy and Crystallography, University of Vienna, Althanstraße 14, A-1090 Wien, Vienna (Austria)
Publication Date:
OSTI Identifier:
22451131
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 220; Other Information: Copyright (c) 2014 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:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ALLOYS; ANNEALING; ANODES; HCP LATTICES; LITHIUM; LITHIUM ION BATTERIES; MELTING; MONOCRYSTALS; POWDERS; SPACE GROUPS; X RADIATION; X-RAY DIFFRACTION