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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Disordered misfit [Ca2CoO3][CoO2](1.62) structure revisited via a new intrinsic modulation
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Disordered misfit [Ca2CoO3][CoO2](1.62) structure revisited via a new intrinsic modulation

机译：通过新的固有调制重新探究无序失配[Ca2CoO3] [CoO2]（1.62）结构

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摘要

The structure of the thermoelectric lamellar misfit cobalt oxide [Ca2CoO3][CoO2](1.62) was refined again using single-crystal X-ray diffraction data. A new commensurate intrinsic modulation was observed involving a modulation vector orthogonal to the misfit direction (2/3,0, -1/3). The five-dimensional superspace group is C2/m(1 delta 0)(alpha 0 gamma) gm and the structure was solved using a commensurate approximation. A new model is given involving an occupation modulation of the split sites of the [CoO] layer. This [CoO] layer can be described by triple chains running along b. The residual disorder along b can then be explained by the assumption of a local ordering with two types of clusters: CoO2 and Co5O4. A powder neutron diffraction experiment confirmed the ordering evidenced by the single-crystal X-ray diffraction study, but was not sufficient by itself to deal with this double modulated scheme. The new intrinsic modulation is destroyed by partial metal substitutions in the [CoO] layer. The structural modifications of this layer directly influence the physical properties which are related to the electronic structure of the [CoO2] layers.
机译：利用单晶X射线衍射数据再次细化了热电层错配位氧化钴[Ca2CoO3] [CoO2]（1.62）的结构。观察到一个新的相应的固有调制，该调制涉及正交于失配方向（2 / 3,0，-1/3）的调制矢量。五维超空间群是C2 / m（1 delta 0）（alpha 0γ）gm，并且使用适当的近似值来求解结构。给出了涉及[CoO]层分割位置的占用调制的新模型。 [CoO]层可以通过沿b延伸的三链来描述。然后，可以通过假设具有两种簇的局部排序来解释沿b的残留无序：CoO2和Co5O4。粉末中子衍射实验证实了单晶X射线衍射研究所证明的有序性，但其本身不足以应对这种双调制方案。 [CoO]层中的部分金属取代破坏了新的固有调制。该层的结构改变直接影响与[CoO2]层的电子结构有关的物理性能。

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