Abstract
We investigate the structures ofH3Co(CN)6 andD3Co(CN)6 and their temperature dependence using a combination of advanced neutron and x-raydiffraction techniques. Lattice parameter refinements show marked temperature- andisotope-dependent effects in the thermal expansion behaviour. Reverse Monte Carlomodelling of neutron total scattering data characterizes the distribution of D atompositions in the deuterated compound; analysis of these distributions reveals that the twoN–H/D bonds become increasingly different with increasing temperature, suggesting amechanism for the observed thermal expansion anomalies. We discuss these results in thecontext of the previous crystallographic, spectroscopic and theoretical results forH3Co(CN)6 and ‘super-short’ systems in general.
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