The hydrogen-bonding transition and isotope-dependent negative thermal expansion in H3Co(CN)6.

Journal article

We investigate the structures of H(3)Co(CN)(6) and D(3)Co(CN)(6) and their temperature dependence using a combination of advanced neutron and x-ray diffraction techniques. Lattice parameter refinements show marked temperature- and isotope-dependent effects in the thermal expansion behaviour. Reverse Monte Carlo modelling of neutron total scattering data characterizes the distribution of D atom positions in the deuterated compound; analysis of these distributions reveals that the two N-H/D bon...

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Authors: Keen, D; Dove, M; Evans, J; Goodwin, A; Peters, L

• Publication status: Published
• Journal: Journal of physics. Condensed matter : an Institute of Physics journal
• Volume: 22
• Issue: 40
• Pages: 404202
• Publication date: 2010-10-01
• DOI: 10.1088/0953-8984/22/40/404202
• EISSN: 1361-648X
• ISSN: 0953-8984
• Language: English
• Keywords: Cyanides; Molecular Structure; Hydrogen Bonding; Monte Carlo Method; Cobalt; Deuterium; Computer Simulation; Hydrogen; Neutron Diffraction; Models, Chemical