MgMnGa：一种新型的三壳层镓簇结构。
MgMnGa: a novel three-shell gallium cluster structure.
作者信息
Pavlyuk Nazar, Dmytriv Grygoriy, Pavlyuk Volodymyr, Chumak Ihor, Indris Sylvio, Schwarz Bjoern, Ehrenberg Helmut
机构信息
Department of Inorganic Chemistry, Ivan Franko Lviv National University, Kyryla and Mefodiya str. 6, 79005 Lviv, Ukraine.
Karsruhe Institute of Technology (KIT), Institute for Applied Materials (IAM), Hermann-Helmholtz-Platz 1, D-76344 Eggenstein-Leopoldshafen, Germany.
出版信息
Acta Crystallogr C Struct Chem. 2022 Aug 1;78(Pt 8):455-461. doi: 10.1107/S2053229622007185. Epub 2022 Jul 29.
The new ternary gallide MgMnGa (magnesium tetramanganese octadecagallium) was synthesized and its crystal structure determined by means of single-crystal X-ray diffraction. The MgMnGa structure can be described as that of a three core-shell cluster compound. The Mg atoms are surrounded by 16 adjacent Ga atoms, [MgGa], and the respective coordination polyhedron is an octadecahedron. This [MgGa] octadecahedron is encapsulated inside a [Ga] icohexahedron, which is in turn encapsulated inside a [Ga] pentacontaoctahedron. As a result, a three core-shell cluster, [MgGa@Ga@Ga], is identified. Electronic structure calculations were performed by means of the TB-LMTO-ASA program and additionally confirm the existence of the core-shell packing of the clusters.
新型三元镓化物MgMnGa（镁四锰十八镓）通过单晶X射线衍射法合成并确定了其晶体结构。MgMnGa结构可描述为一种三核壳簇化合物的结构。Mg原子被16个相邻的Ga原子[MgGa]包围，其各自的配位多面体为十八面体。这个[MgGa]十八面体被封装在一个[Ga]二十六面体中，而这个[Ga]二十六面体又被封装在一个[Ga]五十面体中。结果，确定了一个三核壳簇[MgGa@Ga@Ga]。通过TB-LMTO-ASA程序进行了电子结构计算，进一步证实了簇的核壳堆积的存在。
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