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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Structural disorder in alkaline earth metal doped Ba_xMn[Fe(CN)6]_(2(x + 1)/3)·zH2O molecular magnets: a reverse Monte Carlo study
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Structural disorder in alkaline earth metal doped Ba_xMn[Fe(CN)6]_(2(x + 1)/3)·zH2O molecular magnets: a reverse Monte Carlo study

机译：碱土金属掺杂Ba_xmn [Fe（CN）6] _（2（x + 1）/ 3）·Zh2O分子磁铁中的结构障碍：反向蒙特卡罗研究

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摘要

We report a detailed structural disorder study of the Ba_xMn[Fe(CN)6]_(2(x + 1)/3)·zH2O (x = 0 and 0.3) molecular magnets by carrying out Reverse Monte Carlo (RMC) simulations of neutron diffraction data. Both samples have also been investigated using X-ray diffraction, infrared spectroscopy and dc magnetization techniques. Rietveld refinement of X-ray and neutron diffraction patterns confirmed the single phase formation for both compounds in a face-centered cubic structure. IR spectral study establishes the presence of cyanide flipping in both compounds, thereby revealing inherent structural disorder in the compounds. A ferrimagnetic coupling of Mn~(2+) (S = 5/2) spins and the Fe~(3+) (S = 1/2) spins is found for both compounds. Results of RMC simulations of neutron diffraction data for both compounds show that: (i) around the coordinated oxygen atoms (located at the 24e crystallographic sites with [Fe(CN)6] vacancies), there are formations of small clusters of non-coordinated oxygen atoms; and (ii) Ba substitution leads to a reduction in this structural disorder. The role of reduced water content as well as vacancies of [Fe(CN)6] towards the observed reduction in the structural disorder is discussed.
机译：通过执行反向蒙特卡罗（RMC）模拟，举报了Ba_XMN [Fe（CN）6] _（2（x + 1）/ 3）·Zh2O（X = 0和0.3）分子磁体的详细结构障碍研究中子衍射数据。也使用X射线衍射，红外光谱和直流磁化技术研究了两种样品。 X射线和中子衍射图案的RIETVELD改进证实了以面为中心的立方结构中两种化合物的单相形成。 IR光谱研究建立了两种化合物中氰化物的存在，从而揭示了化合物中固有的结构障碍。为两种化合物发现Mn〜（2+）（S = 5/2）旋转和Fe〜（3+）（S = 1/2）旋转的亚铁磁性偶联。两种化合物的中子衍射数据的RMC模拟结果表明：（i）在配位氧原子（位于24E晶体基位位于[Fe（CN）6]空位）周围，存在小簇的非协调簇形成氧原子; （ii）BA替代导致该结构障碍的降低。讨论了降低的水含量以及[Fe（CN）6]朝向观察到的结构障碍减少的作用。

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