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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Novel condensation of Au-centered trigonal prisms in rare-earth-metal-rich tellurides: Er_7Au_2Te_2 and Lu_7Au _2Te_2
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Novel condensation of Au-centered trigonal prisms in rare-earth-metal-rich tellurides: Er_7Au_2Te_2 and Lu_7Au _2Te_2

机译：富含稀土金属的碲化物中以金为中心的三角棱镜的新型凝聚：Er_7Au_2Te_2和Lu_7Au _2Te_2

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摘要

A new monoclinic structure occurs for Er_7Au_2Te _2 according to X-ray diffraction analysis of single crystals grown at 1200 °C: C2/m, Z = 4, a = 17.8310(9) ?, b = 3.9819(5) ?, c = 16.9089(9) ?, β = 104.361(4)°. The isostructural Lu _7Au_2Te_2 also exists according to X-ray powder pattern means, a = 17.536(4) ?, b = 3.9719(4) ?, c = 16.695(2) ?, β = 104.33(1)°. The structure contains zigzag chains of condensed, Au-centered tricapped trigonal prisms (TCTP) of Er along c that also share basal faces along b to generate puckered sheets. Further bi-face-capping Er atoms between these generate the three dimensional network along a, with tellurium in cavities outlined by augmented trigonal prismatic Er polyhedra. Bonding analysis via LMTO-DFT methods reveal very significant Er-Au bonding interactions, as quantified by their energy-weighted Hamilton overlap populations (-ICOHP), ～49% of the total for all interactions. These and similar Er-Te contributions sharply contrast with the small Er-Er population, only ～14% of the total in spite of the high proportion of Er-Er contacts. The strong polar bonding of Er to the electronegative Au and Te leaves Er relatively oxidized, with many of its 5d states falling above the Fermi level and empty. The contradiction with customary representations of structures that highlight rare-earth metal clusters is manifest. The large Er-Au Hamilton overlap population is in accord with the strong bonding between early and late transition metals first noted by Brewer in 1973. The relationship of this structure to the more distorted orthorhombic (Imm2) structure type of neighboring Dy_7Ir_2Te_2 is considered.
机译：根据在1200°C下生长的单晶的X射线衍射分析，Er_7Au_2Te _2出现了新的单斜结构：C2 / m，Z = 4，a = 17.8310（9）？，b = 3.9819（5）？，c = 16.9089（9）°，β＝ 104.361（4）°。根据X射线粉末图案手段也存在同构的Lu _7Au_2Te_2，a ＝ 17.536（4）θ，b ＝ 3.9719（4）θ，c ＝ 16.695（2）θ，β＝ 104.33（1）°。该结构包含沿c沿Er的凝聚的，以Au为中心的三重三角棱镜（TCTP）的锯齿形链，这些锯齿形链也沿b共享基面以生成起皱的薄片。这些原子之间的进一步的双向封顶的Er原子沿a生成三维网络，腔中的碲由增强的三角棱柱体Er多面体勾勒出轮廓。通过LMTO-DFT方法进行的键合分析显示出非常显着的Er-Au键合相互作用，通过其能量加权的汉密尔顿重叠种群（-ICOHP）进行量化，约占所有相互作用总量的49％。这些和类似的Er-Te贡献与少量Er-Er人群形成鲜明对比，尽管Er-Er接触比例很高，但仅占总数的约14％。 Er与带负电的Au和Te的强极性键使Er相对氧化，其许多5d态都降到Fermi能级以上并且为空。与突出显示稀土金属簇的结构的惯常表示法的矛盾是明显的。较大的Er-Au Hamilton重叠人口与早晚于1973年Brewer注意到的过渡金属之间的强键合相符。考虑了该结构与邻近的Dy_7Ir_2Te_2的斜方晶（Imm2）结构类型的关系。

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