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首页> 外文期刊>Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics >Synthesis, Crystal and Electronic Structures, and Physical Properties of the Novel Compounds LaR_4Mo_36O_52 (R = Dy, Er, Yb, and Y) Containing Infinite Chains of Trans-Edge-shared Mo_6 Octahedra and Mo_2 Pairs and Rectangular Mo_4 Clusters with Triple Mo_Mo Bonds
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Synthesis, Crystal and Electronic Structures, and Physical Properties of the Novel Compounds LaR_4Mo_36O_52 (R = Dy, Er, Yb, and Y) Containing Infinite Chains of Trans-Edge-shared Mo_6 Octahedra and Mo_2 Pairs and Rectangular Mo_4 Clusters with Triple Mo_Mo Bonds

机译：新型化合物LaR_4Mo_36O_52（R = Dy，Er，Yb和Y）的合成，晶体和电子结构以及物理性质，这些化合物包含无限共享的跨边缘共享Mo_6八面体和Mo_2对以及带有三重Mo_Mo键的矩形Mo_4团簇

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The novel quaternary reduced molybdenum oxides LaR_4Mo_36O_52 (R = Dy, Er, Yb, and Y) have been synthesized with solid-state reactions at 1400 ℃ for 48 h in sealed molybdenum crucibles. The crystal structure was determined on a single crystal of LaEr_4Mo_36O_52 by X-ray diffraction. LaEr_4Mo_36O_52 crystallizes in the tetragonal space group 14 with two formula units per cell and the following lattice parameters: a = 19.8348(2) and c = 5.6594(1) _. The Mo network is dominated by infinite chains of trans-edge-shared Mo_6 octahedra, which coexist with Mo_2 pairs and rectangular Mo_4 clusters. The Mo_Mo distances within the infinite chains range from 2.5967(7) to 2.8529(8) _ and from 2.239(3) to 2.667(2) _ in the Mo_2 pairs and rectangular Mo_4 clusters, respectively. The Mo-0 distances are comprised between 1.993(7) and 2.149(7) _, as usually observed in these types of compound. The La~3+ and Er~3 ions are in a square-prismatic [LaO_8] and a tricapped trigonal-prismatic [Er0_9] environment of oxygen atoms, respectively. The La-0 distances range from 2.555(6) to 2.719(6) _ and the Er-O ones from 2.260(6) to 2.469(5) _. Theoretical calculations allow the determination of the optimal electron count of both motifs in the title compound. Weak interactions occur between neighboring dimetallic and tetrametallic clusters and between trans-edge-sharing infinite chains and dimers and tetramers. The presence of rectangular clusters is favored on the basis of theoretical considerations. Single-crystal resistivity measurements show that LaEr_4Mo_36O_52 is metallic between 4.2 and 300 K, in agreement with the band structure calculations. Magnetic susceptibility measurements indicate that the oxidation state of the magnetic rare earths is +3, and there is an absence of localized moments on the Mo network.
机译：在密封的钼坩埚中，在1400℃下进行了48小时的固相反应，合成了新型季铵还原钼氧化物LaR_4Mo_36O_52（R = Dy，Er，Yb和Y）。通过X射线衍射在LaEr_4Mo_36O_52的单晶上确定晶体结构。 LaEr_4Mo_36O_52在每个单元具有两个公式单位和以下晶格参数的四边形空间群14中结晶：a = 19.8348（2）和c = 5.6594（1）_。 Mo网络由跨边缘共享的Mo_6八面体的无限链支配，该无限链与Mo_2对和矩形Mo_4簇共存。在Mo_2对和矩形Mo_4簇中，无限链内的Mo_Mo距离分别为2.5967（7）至2.8529（8）_和2.239（3）至2.667（2）_。 Mo-0距离介于1.993（7）和2.149（7）之间，通常在这些类型的化合物中观察到。 La〜3 +和Er〜3离子分别处于氧原子的方棱柱形[LaO_8]和三键三角形棱柱形[Er0_9]环境中。 La-0距离从2.555（6）到2.719（6）_，Er-O距离从2.260（6）到2.469（5）_。理论计算可以确定标题化合物中两个基序的最佳电子数。相邻的双金属和四金属簇之间以及跨边缘共享的无限链与二聚体和四聚体之间发生弱相互作用。基于理论考虑，矩形团簇的存在是有利的。单晶电阻率测量表明，LaEr_4Mo_36O_52在4.2至300 K之间为金属，与能带结构计算一致。磁化率测量表明，磁性稀土的氧化态为+3，并且Mo网络上没有局部矩。

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