Atomic interactions in the p-type clathrate I Ba8Au5.3Ge40.7.

  title={Atomic interactions in the p-type clathrate I Ba8Au5.3Ge40.7.},
  author={Hui Zhang and Horst P. Borrmann and Niels Oeschler and Christophe Candolfi and Walter Schnelle and Marcus Peter Schmidt and Ulrich Burkhardt and Michael Baitinger and Jing-Tai Zhao and Yuri Grin},
  journal={Inorganic chemistry},
  volume={50 4},
Single crystals of Ba(8)Au(5.3)Ge(40.7) [space group Pm(3)n (No. 223), a = 10.79891(8) Å] were prepared by a Bridgman technique. The crystal structure refinement based on single-crystal X-ray diffraction data does not reveal any vacancies in the Au/Ge framework or in the cages. In addition to the ionic bonding between Ba and the anionic framework, a direct interaction between Ba and Au atoms was identified in Ba(8)Au(5.3)Ge(40.7) by applying the electron localizability indicator. As expected by… CONTINUE READING

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