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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 >OXIDATION STATES, TRANSPORT PROPERTIES, AND TE-CENTER-DOT-CENTER-DOT-CENTER-DOT-TE SHORT CONTACTS IN THE TERNARY TRANSITION METAL TELLURIDES TA3PD3TE14 AND TA4PD3TE16
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OXIDATION STATES, TRANSPORT PROPERTIES, AND TE-CENTER-DOT-CENTER-DOT-CENTER-DOT-TE SHORT CONTACTS IN THE TERNARY TRANSITION METAL TELLURIDES TA3PD3TE14 AND TA4PD3TE16

机译：三元过渡金属碲化物TA3PD3TE14和TA4PD3TE16中的氧化态，运输性质和TE-CENTER-DOT-CENTER-DOT-CENTER-DOT-TE短接触

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The electronic structures of the layered ternary tellurides Ta3Pd3Te14 and Ta4Pd3Te16 are examined. It is found that the presence of bicapped trigonal prismatic chains with extensive Te ... Te interactions results in very wide tellurium-based bands along the direction of the chains. The local octahedral coordination of the Pd and one type of Ta atoms, as well as additional short Te ... Te contacts, allows for the participation of the remaining chains of the layer in such a delocalization. This leads to large tellurium to metal electron transfers and difficulties in proposing meaningful oxidation states for the Pd and Ta atoms. The interlayer Te ... Te interactions are found to exert a strong control of the density of states at the Fermi level and, hence, of the conductivity of these phases. The results are also compared with those for Ta3SiTe6, a structurally different layered ternary telluride with short Te ... Te contacts. For this phase, meaningful oxidation states for the Ta and Si atoms can be proposed. The different, but important, role of interlayer Te ... Te interactions in Ta3SiTe6 is also discussed. [References: 55]
机译：检查了层状三元碲化物Ta3Pd3Te14和Ta4Pd3Te16的电子结构。已经发现，具有广泛的Te ... Te相互作用的二头三角形三角链的存在导致沿着链的方向非常宽的基于碲的带。 Pd和一种Ta原子的局部八面体配位，以及额外的短Te ... Te接触，允许该层的其余链参与这种离域。这导致碲到金属的大量电子转移，并难以为Pd和Ta原子提出有意义的氧化态。发现层间Te ... Te相互作用对费米能级的状态密度以及这些相的电导率具有很强的控制作用。还将结果与Ta3SiTe6（具有短Te ... Te触点，结构不同的分层三元碲化物）的结果进行了比较。对于该相，可以提出Ta和Si原子的有意义的氧化态。还讨论了Ta3SiTe6中层间Te ... Te相互作用的不同但重要的作用。 [参考：55]

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