Structural disorder in alkaline earth metal doped BaxMn[Fe(CN)6]2(x+1)/3·zH2O molecular magnets: a reverse Monte Carlo study

Thakur, Nidhi ; Yusuf, Seikh M. ; Yakhmi, Jatinder V. (2010) Structural disorder in alkaline earth metal doped BaxMn[Fe(CN)6]2(x+1)/3·zH2O molecular magnets: a reverse Monte Carlo study Physical Chemistry Chemical Physics, 12 (38). pp. 12208-12216. ISSN 1463-9076

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Official URL: http://pubs.rsc.org/en/Content/ArticleLanding/2010...

Related URL: http://dx.doi.org/10.1039/C0CP00008F

Abstract

We report a detailed structural disorder study of the BaxMn[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 Mn2+ (S = 5/2) spins and the Fe3+ (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.

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