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首页> 外文期刊>Zeitschrift fur Anorganische und Allgemeine Chemie >The prolific {ZR_6}X_(12)R and {ZR_6}X _(10) structure types with isolated endohedrally stabilized (Z) rare-earth metal (R) cluster halide (X) complexes (Review)
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The prolific {ZR_6}X_(12)R and {ZR_6}X _(10) structure types with isolated endohedrally stabilized (Z) rare-earth metal (R) cluster halide (X) complexes (Review)

机译：多产的{ZR_6} X_（12）R和{ZR_6} X _（10）结构类型具有孤立的内杂原子稳定的（Z）稀土金属（R）簇卤化物（X）配合物（综述）

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摘要

Comproportionation reactions of rare-earth metal trihalides, RX3, with the respective R metal in the presence of a transition metal Z, preferably from group 8 through 10, yielded single crystals of 31 {ZR_6}X _(12)R and 22 {ZR_6}X_(10) type compounds, in most cases for the first time, especially with R = Tb, Dy, Ho, and Er. These are compared with literature entries. The crystal structures are discussed for the equal-atom pair {IrEr_6}I_(12)Er and {IrEr_6}I _(10). In both cases,{IrEr_6}I~i _(12)I ~a _6 cluster complexes are connected via i-i and i-a/a-i bridges, respectively, the {IrEr_6} clusters are isolated. Band structure calculations were carried out on the LMTO-ASA level for a number of {ZY_6}X_(10) examples; the density of states (DOS) and Crystal Orbital Hamiltonian Populations (COHP) derived therefrom exhibit strong Z- Y and Y-X bonding interactions. Most profitable are X = I and endohedral elements of sixth period atoms, especially Z = Os, Ir.
机译：稀土金属三卤化物RX3与相应的R金属在过渡金属Z（优选为第8-10组）的存在下的配分反应，生成31 {ZR_6} X _（12）R和22 {ZR_6 } X_（10）型化合物，在大多数情况下是第一次，尤其是R = Tb，Dy，Ho和Er时。将这些与文献条目进行比较。讨论了等原子对{IrEr_6} I_（12）Er和{IrEr_6} I_（10）的晶体结构。在这两种情况下，{IrEr_6} I〜i _（12）I〜a _6簇复合体分别通过i-i和i-a / a-i桥连接，{IrEr_6}簇被隔离。在LMTO-ASA级别上针对多个{ZY_6} X_（10）示例进行了带结构计算;从中得出的态密度（DOS）和晶体轨道哈密顿量（COHP）表现出很强的Z-Y和Y-X键相互作用。最赚钱的是X = I和第六周期原子的内衬元素，尤其是Z = Os，Ir。

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