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首页> 外文期刊>International Journal of Quantum Chemistry >Synthesis and structure of Ba6Co6ClO16, a new cobalt oxychloride with a layered perovskite-related structure
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Synthesis and structure of Ba6Co6ClO16, a new cobalt oxychloride with a layered perovskite-related structure

机译：层状钙钛矿相关结构的新型氧氯化钴Ba6Co6ClO16的合成与结构

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摘要

Well-developed single crystals of the title compound were prepared using a BaCl2 flux and investigated by X-ray diffraction methods using Mo(K alpha) radiation and a Charge Coupled Device (CCD) detector. The crystal structure was solved and refined in the hexagonal symmetry with P6m2 space group, a = 5.6698(2) angstrom and c = 14.4654(5) angstrom to a final R-1 = 0.022 for 44 parameters with 1418 individual reflections. The structure of Ba(6)Co(6)Clo(16) which is related to the 6H-perovkite-type structure of BaMnO2.88, is formed by the periodic stacking along [001] of five [BaO3] layers separated by a [BaOCl] with a (hhhchc) stacking sequence. The [BaO3] stacking creates tetranuclear face sharing octahedra units Co4O15 containing Co(III) connected by dimers of corner-sharing CoO4 tetrahedra. This new oxychloride belongs to the family of compounds formulated as [BaOCl]M'(2)[Ban+1MnO3n+3] where n represents the thickness of the octahedral string in hexagonal perovskite slabs. (c) 2005 Elsevier Inc. All rights reserved.
机译：使用BaCl2助熔剂制备标题化合物的单晶，并使用Mo（K alpha）辐射和电荷耦合器件（CCD）检测器通过X射线衍射方法进行研究。解析晶体结构，并以P6m2空间组，a = 5.6698（2）埃和c = 14.4654（5）埃的六边形对称性进行精化，最终获得44个参数的R-1 = 0.022，具有1418个独立反射。 Ba（6）Co（6）Clo（16）的结构与BaMnO2.88的6H-钙钛矿型结构相关，是通过沿[001]的5个[BaO3]层的周期性堆叠形成的，该层由[BaOCl]具有（hhhchc）堆叠顺序。 [BaO3]堆叠产生四核面共享八面体单元，其中Co4O15包含通过角共享CoO4四面体的二聚体连接的Co（III）。这种新的氯氧化物属于配制为[BaOCl] M'（2）[Ban + 1MnO3n + 3]的化合物族，其中n代表六方钙钛矿板中八面体线的厚度。 （c）2005 Elsevier Inc.保留所有权利。

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