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  LiCuS, an intermediate phase in the electrochemical conversion reaction of CuS with Li: A potential environment-friendly battery and solar cell material

Beleanu, A., Kiss, J., Baenitz, M., Majumder, M., Senyshyn, A., Kreiner, G., et al. (2016). LiCuS, an intermediate phase in the electrochemical conversion reaction of CuS with Li: A potential environment-friendly battery and solar cell material. Solid State Sciences, 55, 83-87. doi:10.1016/j.solidstatesciences.2016.02.010.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-C5AD-7 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-0904-1
Genre: Journal Article

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 Creators:
Beleanu, Andreea1, Author              
Kiss, Janos2, Author              
Baenitz, Michael3, Author              
Majumder, Mayukh2, Author              
Senyshyn, Anatoliy4, Author
Kreiner, Guido5, Author              
Felser, Claudia6, Author              
Affiliations:
1Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863425              
2Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863404              
3Michael Baenitz, Physics of Quantum Materials, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863471              
4External Organizations, ou_persistent22              
5Guido Kreiner, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863433              
6Claudia Felser, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863429              

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 Abstract: The crystal structure of a ternary sulfide with the approximate composition LiCuS, which is a promising candidate for environment-friendly battery and solar cell materials is reported. The crystal structure was solved by a combination of neutron and X-ray powder diffraction data, and Li-7 solid-state NMR analysis. A yellow powder, Li1.1Cu0.9S, was obtained by the reaction of CuS with a slight excess of Li metal. The compound crystallizes in the Na3AgO2 structure type in the space group Ibam. An idealized crystal structure of Li1.1Cu0.9S can be derived from the cubic Li2S structure by moving a part of the Li along the c axis so that these Li atoms become linearly coordinated by S. All the metal sites are occupied by randomly mixed Li and Cu atoms; however, there is a strong preference for linear coordination by Cu. The density functional theory calculations show that Li1.1Cu0.9S is a direct band-gap semiconductor with an energy gap of 1.95 eV in agreement with experimental data. (C) 2016 The Authors. Published by Elsevier Masson SAS. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

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Language(s): eng - English
 Dates: 2016-05-012016-05-01
 Publication Status: Published in print
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Title: Solid State Sciences
Source Genre: Journal
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Publ. Info: Paris : Elsevier Masson SAS
Pages: - Volume / Issue: 55 Sequence Number: - Start / End Page: 83 - 87 Identifier: ISSN: 1293-2558
CoNE: /journals/resource/954926245540