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首页> 外文期刊>Chemistry: A European journal >Synthesis and Characterization of Ba[CoSO]: Magnetic Complexity in the Presence of Chalcogen Ordering
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Synthesis and Characterization of Ba[CoSO]: Magnetic Complexity in the Presence of Chalcogen Ordering

机译：硫族元素有序存在下Ba [CoSO]的合成与表征：磁性络合物

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摘要

Barium thio-oxocobaltate(II), Ba[CoS2/2O2/2], was synthesized by the reaction of equimolar amounts of BaO, Co, and S in closed silica ampoules. The title compound (Cmcm, a=3.98808(3), b=12.75518(9), c=6.10697(4)angstrom) is isostructural to Ba[ZnSO]. The use of soft X-ray absorption spectroscopy confirmed that cobalt is in the oxidation state +2 and tetrahedrally coordinated. Its coordination consists of two sulfur and two oxygen atoms in an ordered fashion. High-temperature magnetic susceptibility data indicate strong low-dimensional spin-spin interactions, which are suggested to be closely related to the layer-type crystal structure and perhaps the ordered distribution of sulfur and oxygen. Antiferromagnetic ordering below T-N=222K is observed as an anomaly in the specific heat, coinciding with a significant lowering of the magnetic susceptibility. Density functional theory calculations within a generalized-gradient approximation (GGA)+U approach identify an antiferromagnetic ground state within the square-like two-dimensional layers of Co, and antiferromagnetic correlations for nearest and next nearest neighbors along bonds mediated by oxygen or sulfur. However, this magnetic state is subject to frustration by relatively strong interlayer couplings.
机译：通过等摩尔量的BaO，Co和S在封闭的硅胶安瓿中反应，合成了硫代氧杂钴酸钡（II）Ba [CoS2 / 2O2 / 2]。标题化合物（Cmcm，a = 3.98808（3），b = 12.75518（9），c = 6.10697（4）埃）与Ba [ZnSO]同构。使用软X射线吸收光谱法证实钴处于+2的氧化态并且四面体配位。它的配位顺序是由两个硫原子和两个氧原子组成。高温磁化率数据表明强烈的低维自旋-自旋相互作用，这被认为与层型晶体结构以及硫和氧的有序分布密切相关。低于T-N = 222K的反铁磁有序现象是比热中的异常现象，这与磁化率的显着降低相吻合。广义梯度近似（GGA）+ U方法中的密度泛函理论计算可确定Co的方形二维层中的反铁磁基态，以及沿氧或硫介导的键的最近和下一个最近邻的反铁磁相关性。但是，这种磁性状态会因相对较强的层间耦合而受挫。

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