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首页> 外文期刊>Zeitschrift fur Anorganische und Allgemeine Chemie >The Family of LiCo_6P_4 Type Compounds – Trends in Electronic Structure and Chemical Bonding
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The Family of LiCo_6P_4 Type Compounds – Trends in Electronic Structure and Chemical Bonding

机译：LiCo_6P_4型化合物家族–电子结构和化学键合趋势

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摘要

Selected ternary compounds of the family of AT_6X_4 (LiCo_6P_4-type) intermetallics were studied by ab initio methods with respect to their electronic structures and chemical bonding. The bonding characteristics highlight the role of the three-dimensional [T_6X_4] polyanionic networks which, within the hexagonal channels, accommodate loosely bonded A cations. In alkali metal based compounds, when T is replaced by indium (e.g. in KIn_6Au_4) the reverse occupancy leads to positively charged In (ca. +0.5) and negatively charged Au (ca. –0.9). Peculiar magnetic behavior is traced out whereby a magnetic order is identified only when T is a 3d element, which polarizes and induces a negative small moment on A (U) as in UCr_6P_4 oppositely to CeRh_6X_4 for X = Si, Ge.
机译：通过从头开始方法研究了AT_6X_4（LiCo_6P_4-型）金属间化合物家族中的三元化合物的电子结构和化学键合。结合特性突出了三维[T_6X_4]聚阴离子网络的作用，该网络在六边形通道内容纳松散结合的A阳离子。在基于碱金属的化合物中，当T被铟（例如，在KIn_6Au_4中）替代时，反向占有导致In带正电（约+0.5）和Au带负电（约–0.9）。可以追溯到奇特的磁行为，从而仅在T是3d元素时才能识别磁性顺序，因为X = Si，Ge时，它极化并在A（U）上引起与Ur_6P_4相反的UCr_6P_4的负小矩。

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