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Type-I silicon clathrates containing lithium

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Böhme,  Bodo
Bodo Böhme, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Bobnar,  Matej
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Ormeci,  Alim
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Peters,  Sarah
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Schnelle,  Walter
Walter Schnelle, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Baitinger,  Michael
Michael Baitinger, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Grin,  Yuri
Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Böhme, B., Bobnar, M., Ormeci, A., Peters, S., Schnelle, W., Baitinger, M., et al. (2017). Type-I silicon clathrates containing lithium. Zeitschrift für Kristallographie: International Journal for Structural, Physical, and Chemical Aspects of Crystalline Materials, 232(1-3), 223-233. doi:10.1515/zkri-2016-1983.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002D-0A22-B
Abstract
The intermetallic phase [LixBa8-x][LiySi46-y] is the first example of a clathrate-I silicide containing lithium with the peculiarity that the Li atoms occupy both cage and framework positions. The phase was obtained by ambient-pressure solid-state reactions at 400 degrees C between Ba4Li2Si6 and the binary clathrate phase Ba8-xSi46 applying different experimental approaches. In this reaction, Li atoms substitute Si atoms of the framework at site 6c (space group Pm (3) over barn) and fill up the Ba-deficient dodecahedral Si-20 cages at site 2a. The presence of Li atoms in the clathrate phase was proven by combined X-ray powder diffraction, Li-7 and Si-29 solid-state NMR analyses. Incorporation of lithium markedly increased the lattice parameter of the clathrate phase, e. g. from a = 10.3200(2)A