离子
铜
八面体
化学
硫族元素
结晶学
非谐性
晶体结构
凝聚态物理
物理
有机化学
作者
Kōji Yamamoto,Shoji Kashida
标识
DOI:10.1016/0167-2738(91)90038-d
摘要
The structures of fast ion conductors Cu2Se, Cu1.8Se and Cu1.8S have been studied with the use of single crystal X-ray diffraction data. The compounds have cubic antifluorite structures, copper ions and distributed to the tetrahedral, trigonal and octahedral interstitials of the chalcogen atoms. In the refinement of the structures, the maximum entropy method (MEM) is used to construct the density map of the copper ions. The distribution of the copper ions is studied as a function of temperature. The diffusion path of the mobile copper ions is also discussed. The present method, MEM is found to have several advantages over the previous methods, such as the split atom, the anharmonic and the excluded volume models.
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