Crystal Structure Analysis of Layered Compounds CoxTiS2

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概要

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• A single-crystal X-ray structure analysis of CoxTiS2 (x = 0.26, 0.43, and 0.57) at room temperature has been performed to investigate both the ordered atomic arrangements of intercalated Co atoms and their site occupancies, as well as the nature of the chemical bond from the electron density distribution (EDD) obtained by the maximum entropy method. The superstructures of the Co atoms are observed to be 2a{\times}2a{\times}2c unit cells for x = 0.26 and 0.57, and \sqrt{3}a{\times}\sqrt{3}a{\times}2c unit cells for x = 0.43. The overlapping of EDDs between Co and S atoms and Ti and S atoms corresponds to the covalent bonding in the van der Waals gap layer and TiS2 layer. It is found that the nature of the covalent bonding between Co and S atoms causes a decrease in the interatomic distance. From in situ X-ray diffraction intensity measurements, the superstructures disappear at 510, 610, and 550 K for x = 0.26, 0.43, and 0.57, respectively. The type of transition for the three specimens is second-order-like.

• 2011-04-15

著者

• Ohshima Ken-ichi

  Institute Of Applide Physics University Of Tsukuba

• Kawasaki Takuro

  Institute Of Materials Science University Of Tsukuba

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