Synthesis and structures of type-I clathrates: Rb6Na2Ge44.89(1), Cs6Na2Zn4Ge42 and Cs6.40(1)Na1.60(1)Ga8Ge38

Zhang Hui; Mu Gang; Huang Fuqiang; Xie Xiaoming

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Synthesis and structures of type-I clathrates: Rb6Na2Ge44.89(1), Cs6Na2Zn4Ge42 and Cs6.40(1)Na1.60(1)Ga8Ge38

机译：I型包合物的合成与结构：Rb6Na2Ge44.89（1），Cs6Na2Zn4Ge42和Cs6.40（1）Na1.60（1）Ga8Ge38

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Type-I clathrates of Rb6Na2Ge44.89(1), Cs6Na2Zn4Ge42 and Cs-6.40Na1.60(1)Ga8Ge38 were synthesized via solid-state reaction. Rb6Na2Ge44.89(1), Cs6Na2Zn4Ge42 and Cs-6.40Na1.60(1)Ga8Ge38 were found to crystalize in the cubic space group of Pm3n with lattice parameters of a =10.72755(5) angstrom, a =10.79501(8) angstrom and a=10.79726(5) A, respectively. Theoretical calculations indicated semiconducting features for the calculation models of Rb6Na2Ge44, Cs6Na2Zn4Ge42 and Cs6Na2Ga8Ge38 with band gaps of 0.002 eV, 0297 eV and 0.221 eV, respectively. (C) 2016 Elsevier Inc. All rights reserved.

机译：通过固相反应合成了Rb6Na2Ge44.89（1），Cs6Na2Zn4Ge42和Cs-6.40Na1.60（1）Ga8Ge38的I型包合物。发现Rb6Na2Ge44.89（1），Cs6Na2Zn4Ge42和Cs-6.40Na1.60（1）Ga8Ge38在Pm3n的立方空间群中结晶，晶格参数为a = 10.72755（5）埃，a = 10.79501（8）埃和a = 10.79726（5）A。理论计算表明Rb6Na2Ge44，Cs6Na2Zn4Ge42和Cs6Na2Ga8Ge38计算模型的半导体特性分别为0.002 eV，0297 eV和0.221 eV。（C）2016 Elsevier Inc.保留所有权利。

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《Journal of Solid State Chemistry》 |2016年第1期|共7页
作者
Zhang Hui; Mu Gang; Huang Fuqiang; Xie Xiaoming;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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Clathrates; Structures; Theoretical calculations;

机译：包合物;结构;理论计算;

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Synthesis and structures of type-I clathrates: Rb6Na2Ge44.89(1), Cs6Na2Zn4Ge42 and Cs6.40(1)Na1.60(1)Ga8Ge38

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